CIDs int64 1 147M | ChEBI descriptions stringlengths 88 1.46k | Mol2Vec Embedding stringlengths 3k 3.61k |
|---|---|---|
70,697,923 | Pyripyropene J is a sesquiterpenoid that consists of a heterotetracyclic system linked to a pyridine moiety. Isolated from the fungus, Aspergillus fumigatus, it exhibits inhibitory activity against acyl-CoA:cholesterol acyltransferase 2. It has a role as an acyl-CoA:cholesterol acyltransferase 2 inhibitor and an Asperg... | 3.0336764 7.563905 -0.5881026 -6.1073065 -4.844605 -10.895871 -8.832511 3.714262 2.65811 7.8065414 11.775184 -8.844895 -0.53934354 11.574828 5.243474 -4.0444994 14.003396 -0.32197124 -18.358713 5.479975 -4.688155 -14.128907 -5.1015844 -3.603739 -7.75428 -0.45421034 -1.0520614 18.168457 -2.85476 -10.74509 2.1700175 -3.2... |
49,791,970 | L-erythrulose 1-phosphate(2-) is dianion of L-erythrulose 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a L-erythrulose 1-phosphate. It is an enantiomer of a D-erythrulose 1-phosphate(2-). | 2.2250447 5.0723634 2.2051756 -2.2275908 -0.9629185 -6.0898776 -0.5272678 3.0576465 0.3532116 2.8289251 4.250729 -3.382221 -1.1101507 -0.08640248 -0.76393455 -1.8439846 0.47101325 -0.12874658 -6.302107 2.908914 -4.8216605 -5.278149 -3.7679822 -2.929142 -3.866414 1.3649324 1.0389748 2.8777757 -2.609153 -3.032999 -1.3972... |
72,022 | Perindoprilat is a dipeptide obtained by formal condensation of one of the carboxy groups of N-[(1S)-1-carboxyethyl]-L-norvaline with the amino group of (2S,3aS,7aS)-octahydroindole-2-carboxylic acid. The major active metabolite of perindopril. It has a role as an antihypertensive agent, an EC 3.4.15.1 (peptidyl-dipept... | 4.9187903 5.2050934 -1.3612999 -5.2908425 -3.2486062 -7.447646 -3.748682 2.3169515 -3.6685247 2.9097128 4.4936657 -7.2770085 -0.35700312 0.6240485 -2.4308436 -0.54655993 3.9038565 0.14821218 -4.8014145 5.505945 -6.322068 -2.406594 -5.513979 -5.950593 -4.5973387 0.92052954 2.8173578 8.23263 -3.3902183 -4.792261 1.399032... |
5,897 | 2-acetamidofluorene is the parent of the class of 2-acetamidofluorenes, being an ortho-fused polycyclic arene that consists of 9H-fluorene bearing an acetamido substituent at position 2. It is a carcinogenic and mutagenic derivative of fluorene. It has a role as an antimitotic, a carcinogenic agent, a mutagen and an ep... | -1.2132988 4.4751577 -2.109204 -2.8045614 -0.20546907 -5.331862 -4.712705 2.1240184 -2.7014933 1.3260449 3.3453054 -3.3343315 1.5502462 3.7380857 2.9560153 -1.546335 2.276532 1.0550252 -4.4253783 2.7176354 -3.9983242 -1.537471 -0.97515315 -4.913752 1.6304865 -0.05725576 -0.43108436 5.6105523 -1.8148263 -4.292102 -0.675... |
53,262,369 | Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc is a branched amino tetrasaccharide consisting of N-acetyl-D-glucosamine at the reducing end having an alpha-L-fucosyl residue attached at the 3-position and an alpha-L-fucosyl-(1->2)-beta-D-galactosyl moiety attached at the 4-position. It has a rol... | -5.148931 10.646106 5.0614986 -0.8759459 0.58649266 -30.783728 3.9124966 -2.0532935 18.946787 6.5703273 -1.4822373 -7.2987046 -16.429329 12.607983 8.599682 -2.8583963 9.423067 -13.9168415 -38.432224 17.33001 -9.636463 -24.736498 -16.755686 -6.560435 -14.330371 4.038957 2.766392 9.667982 3.3317904 -9.581536 4.1881967 -2... |
86,666,680 | Cyclosporin A metabolite M1A is a cyclosporin A derivative that is cyclosporin A in which the allylic methyl group of residue 1 [(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid] has been oxidised to the corresponding carboxylic acid. It has a role as a drug metabolite. It is a cyclosporin A derivative ... | -17.096453 4.672271 -21.210714 5.298873 -21.275244 -21.284222 -4.805189 -4.473007 0.8465554 5.2923717 2.1273503 -37.060165 -5.7197566 27.67556 -10.49332 -3.469182 9.770532 2.4525409 -31.527975 11.235913 -21.942905 -9.00684 -14.467761 -13.899275 -13.923207 -1.0751086 1.3821944 34.069515 -14.806651 -20.244276 5.0712237 -... |
20,848,976 | 7-oxolithocholate is a bile acid anion that is the conjugate base of 7-oxolithocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 7-oxolithocholic acid. | 7.134305 6.1172776 -1.8313437 -3.4857316 -4.8720536 -6.963313 -4.340684 1.0513363 1.2641771 9.288865 6.4910836 -7.2725773 -1.9189246 8.953388 -0.14348167 -0.4086952 9.886445 -2.5549307 -9.476393 6.1483665 -8.787015 -9.281668 -9.067253 -2.6035824 -9.2613945 3.4584365 2.9021733 16.230877 -1.2591623 -7.380577 0.1750218 0.... |
6,890 | Gramine is an aminoalkylindole that is indole carrying a dimethylaminomethyl substituent at postion 3. It has a role as a plant metabolite, a serotonergic antagonist, an antiviral agent and an antibacterial agent. It is an aminoalkylindole, an indole alkaloid and a tertiary amino compound. It is a conjugate base of a g... | -3.0119095 2.7659924 -2.524183 0.34675664 1.9348538 -3.004319 -2.841567 1.781882 -3.7250645 1.8363857 1.8429527 -2.250229 1.8223085 4.725737 4.379735 -0.9243069 1.7049274 0.9485939 -6.416835 3.4084098 -2.631245 -1.1016963 0.44312572 -3.687898 0.18651196 -0.14961824 -1.2956305 3.8372774 -0.3993752 -4.432883 -0.67421955 ... |
71,581,189 | (13Z,16Z,19Z,22Z,25Z)-3-oxooctacosapentaenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (13Z,16Z,19Z,22Z,25Z)-3-oxooctacosapentaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-... | 11.838352 26.57152 8.473077 -13.986145 5.185639 -28.828138 -10.325832 17.29386 -5.969816 21.103403 30.70533 -20.084927 3.2899878 7.5155134 7.3150916 -14.396188 9.795351 7.1281214 -41.687363 13.480119 -21.499372 -19.577946 -16.907528 -26.697945 -21.676212 14.960885 6.3214936 29.026949 -13.341026 -21.023487 -1.1267635 -9... |
25,244,208 | Beta-D-glucose 1-phosphate(2-) is an organophosphate oxoanion that is the dianion of beta-D-glucose 1-phosphate arising from deprotonation of both phosphate OH groups. It has a role as a fundamental metabolite. It is a conjugate base of a beta-D-glucose 1-phosphate. | 1.2146261 5.852227 3.1826265 -0.5259986 0.071889706 -11.227777 0.563401 1.7014183 5.9632053 2.8648434 1.513492 -3.5013535 -5.491408 4.5960298 1.9352317 -2.3073456 2.0658822 -3.1482687 -11.870134 5.897625 -4.913992 -7.978992 -6.81525 -2.4407568 -6.1249914 1.3762957 0.5186049 2.7213142 -0.09275228 -3.0373921 -0.19497819 ... |
91,746,150 | 1,2-dioleoyl-sn-glycero-3-phospho-N-methylethanolamine zwitterion is a 1,2-diacyl-sn-glycero-3-phospho-N-methylethanolamine zwitterion in which the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It has a role as a human metabolite. It is a tautomer of a 1,2-dioleoyl-sn... | 7.0714917 12.984456 6.313065 -13.507021 2.9592755 -10.335327 -7.426262 11.526811 -9.2045355 9.485871 15.416955 -13.03582 5.5869594 -4.1288404 -1.1330873 -8.769239 0.83994687 13.171528 -19.86579 0.5270751 -10.122256 -6.6488895 -1.6114087 -23.72543 -8.871667 13.72415 0.50746095 20.575535 -13.03358 -12.431226 1.5625197 -1... |
3,086,041 | 7-oxoglycolithocholic acid is a bile acid glycine conjugate that is glycolithocholic acid carrying an additional oxo substituent at postion 7. It is a bile acid glycine conjugate, a 3alpha-hydroxy steroid and a 7-oxo steroid. It derives from a glycolithocholic acid. It is a conjugate acid of a 7-oxoglycolithocholate. | 6.1791477 6.8410797 -2.5800235 -4.905315 -3.8178186 -7.8985863 -4.1783476 2.3801467 0.6469777 9.509452 6.3459554 -8.259616 -1.1580397 7.4025893 0.3965256 -1.0850354 10.69485 -2.3445828 -11.475254 7.6384783 -9.236305 -11.062912 -9.202308 -4.747102 -9.469383 4.2747383 4.427779 16.511475 -2.571249 -9.042122 0.5858268 0.92... |
86,289,663 | Ascr#12 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (5R)-5-hydroxyhexanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematodes Caenorhabditis elegans and Pristionchus pacificus. It has a role as a Caenorhabditis elegans m... | -0.04786869 2.5342133 -0.084813714 -2.5458455 -1.3529297 -7.0652647 -0.23231025 1.4782432 2.4372315 1.8833654 0.54321563 -3.9702024 -3.3679998 3.9043477 0.5686312 0.05515723 2.6661742 -2.623401 -11.493713 4.661697 -4.7295685 -7.4663224 -3.606414 -4.149259 -4.1406446 1.7572273 0.61211497 6.4402204 -0.4498425 -3.8107858 ... |
9,832,595 | Beta-casomorphin-7 (human) is a seven amino acid oligopeptide fragment of the human milk protein, beta-casein. It is an inhibitor of pancreatic elastase, 5-HT2-serotonin receptors, mu-opioid receptors and delta-opioid receptors. It has a role as a mu-opioid receptor antagonist, a delta-opioid receptor antagonist, a ser... | 4.150208 14.738798 -1.9033968 -20.481447 -4.3542767 -24.062075 -9.98659 6.401796 -14.173002 3.54488 14.841793 -21.06734 1.0135947 1.5262718 -1.3272305 -8.154662 4.740824 1.0056884 -15.1149435 13.11866 -19.398855 -7.402459 -10.988698 -18.134092 -7.851426 2.5595288 8.994274 17.33059 -9.441436 -13.120534 2.148609 -6.13230... |
70,678,585 | Cobalt-precorrin-5B(8-) is a precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-5B; major species at pH 7.3. It is a conjugate base of a cobalt-precorrin-5B. | 9.536556 12.816679 -1.9119792 -15.182726 -12.078682 -11.52507 -10.471423 11.400307 -3.6472304 15.108953 12.106567 -19.821697 2.2788002 9.614758 -0.039355725 -19.844746 12.303408 0.47614774 -17.327602 2.8239164 -11.550844 -22.321812 -15.692206 -13.776472 -7.9437256 16.055796 4.8388376 20.73016 -6.751482 -22.939917 -13.4... |
1,046 | Pyrazinecarboxamide is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of pyrazinoic acid (pyrazine-2-carboxylic acid) with ammonia. A prodrug for pyrazinoic acid, pyrazinecarboxamide is used as part of multidrug regimens for the treatment of tuberculosis. It has a role as an ant... | -1.3534194 2.871526 -2.010423 -2.2231474 1.2808924 -3.5250375 -4.5633664 2.2500513 -0.8602657 2.4107513 1.4026964 -3.364205 0.9061748 0.94273067 0.9483851 -1.8227801 -0.22783938 0.11155097 -5.167242 1.6302118 -1.9514573 -0.8396279 -1.2667012 -1.70019 -1.0280416 -0.24729025 -1.0197055 2.2993455 -1.5084157 -3.173303 0.49... |
91,860,936 | Alpha-L-Fucp-(1->3)-[beta-D-Galp(1->4)]-beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc is an amino tetrasaccharide that is 2-acetamido-3-O-(2-acetamido-beta-D-glucopyranosyl)-2-deoxy-alpha-D-galactopyranose in which the 2-acetamido-beta-D-glucopyranosyl moiety has been glycosylated at positions 3 and 4 by alpha-L-fucosyl and be... | -6.0230017 10.593967 5.7613316 -1.5198315 0.70991814 -32.296192 4.268233 -1.3495276 19.391188 7.7220554 -0.45083854 -7.761381 -15.839309 9.944038 8.486576 -4.1052127 9.211826 -15.287009 -38.717327 18.233957 -9.812961 -25.98907 -18.499483 -7.9148917 -13.959144 3.4648795 4.643822 10.359728 2.7841597 -10.609235 4.5106354 ... |
23,724,663 | Formononetin 7-O-glucoside-6''-O-malonate is a glycosyloxyisoflavone that is formononetin attached to a 6-O-(carboxyacetyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a glycosyloxyisoflavone, a malonate ester, a monosaccharide derivative and a member... | -2.1010115 9.295668 0.41815075 -3.980714 0.09419449 -17.970041 -6.683642 4.6408234 2.9968052 3.1361108 6.2331305 -10.716692 -3.4218311 12.007963 6.4169054 -3.7240117 6.6912837 -1.7310554 -21.999693 10.127807 -6.8250813 -10.68492 -4.643839 -10.327587 -3.79111 0.20507467 -0.72954893 10.975451 -3.1972406 -7.685254 -0.0610... |
10,459,657 | Eriosemaone C is an extended flavonoid that consists of (2S)-flavanone substituted by hydroxy groups at positions 2', 3', and 6', a 2,4-dihyroxyphenyl group at position 5', a prenyl group at position 8 and a gem-dimethylpyran ring fused across positions 6 and 7. It has a role as a metabolite. It is a trihydroxyflavanon... | -0.6367854 4.395858 -5.690911 -4.172632 -2.88003 -11.498316 -7.4165277 3.2159922 0.13793492 5.5180583 11.718492 -11.485177 2.300849 17.928154 12.438494 -2.2619119 12.959978 1.2809931 -19.09897 2.8143976 -4.1017985 -14.321884 -1.0040402 -7.749184 1.2854904 -0.54654986 0.8402603 18.474203 -3.4890575 -5.4317102 -0.5281384... |
12,686,027 | 2,2-dimethyl-3,6,9,12,15-pentaoxa-2-silahexadecane is a polyether that is tetraethylene glycol in which the terminal hydroxy hydrogens are replaced by methyl and trimethylsilyl groups. It is a silyl ether and a polyether. It derives from a tetraethylene glycol. | 0.14175126 1.5189259 -0.70157504 -2.9028916 1.0620171 3.5221455 -0.3801493 -1.2758701 -1.8127604 1.5894957 2.2258942 -2.0671022 -1.2866454 3.5907478 -0.5293965 -3.5628793 0.7255716 1.9142878 -7.2759047 3.147121 -3.1918306 -1.5781436 -1.6316035 -5.713966 -6.2116165 1.9771206 -2.2443948 8.603783 -3.2045135 -3.0563004 0.1... |
91,826,532 | 1-tridecanoyl-2-undecanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 24:0 in which the acyl groups specified at positions 1 and 2 are tridecanoyl and undecanoyl respectively. It derives from a tridecanoic acid and an undecanoic acid. | 5.3231463 8.89712 3.8613794 -9.273158 6.4623227 -9.218697 -4.0691977 8.706821 -6.291942 5.232875 11.923099 -11.7722845 2.6381888 -0.5542296 -1.8368014 -7.92325 -2.3971026 7.5797167 -17.902115 0.7132362 -8.525073 -8.008236 -0.5408854 -15.82602 -7.2927523 10.316218 -1.0884 14.483199 -9.471219 -11.569123 0.28473637 -8.564... |
54,687,215 | SPF-32629A is a carboxylic ester obtained by the formal condensation of the secondary hydroxy group of 4-hydroxy-6-[hydroxy(phenyl)methyl]pyridin-2(1H)-one with 3-methylbutanoic acid. It is isolated from the culture broth of Penicillium sp. SPF-32629 and acts as an inhibitor of the enzyme chymase (EC 3.4.21.39). It has... | -3.0433877 5.3765597 -1.4380587 -3.4141195 -0.56109107 -8.695863 -5.214173 2.6165512 -3.0652952 0.4392211 4.224961 -7.0443826 1.1282141 6.5882096 2.3795288 -0.91465896 0.7536127 0.7962481 -9.429573 4.285733 -5.5882397 -2.661186 1.2049439 -6.101038 -0.52947116 -2.1378872 -0.9798293 7.402025 -2.542835 -5.137356 -0.655815... |
15,942,308 | Ferrous ammonium sulfate hexahydrate is a hydrate that is the hexahydrate form of ferrous ammonium sulfate. Acts as an iron ion donor for building Fe-S clusters in vitro. It is a hydrate and an iron molecular entity. It contains a ferrous ammonium sulfate (anhydrous). | 1.9249992 2.0300934 -2.1833158 1.3662548 -1.1642728 -5.374354 -0.120789036 1.8738666 1.456475 4.6877155 8.022749 -5.956463 -3.6260734 2.3013413 2.1435664 -8.01984 -3.1848664 -2.3436599 -6.2348485 3.4340062 -7.8516574 0.20599152 -2.125486 0.558014 -0.75983864 -1.4379877 0.064843535 -0.4630671 -6.0188704 -0.7747203 -4.64... |
49,852,396 | Alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-GalpNAc is an amino trisaccharide consisting of two D-galactose residues and an N-acetyl-D-galactosamine residue (at the reducing end) in a linear sequence. It is an amino trisaccharide and a galactosamine oligosaccharide. | -3.6417415 8.872155 5.427512 -0.7122839 0.7687912 -25.33184 2.8865871 -0.7860815 15.269951 5.729505 -0.77215517 -6.820404 -12.063297 8.233935 6.3114963 -3.509775 6.740799 -11.172849 -29.855234 14.134892 -7.050888 -18.814167 -14.158138 -6.5003915 -10.976692 2.816549 3.4184935 7.470147 2.0028827 -7.3593216 3.0551581 -2.3... |
135,409,453 | Tegaserod is a member of guanidines, a carboxamidine, a member of hydrazines and a member of indoles. It has a role as a serotonergic agonist and a gastrointestinal drug. | -1.0858068 4.5389733 -3.2928643 -1.7178445 2.977252 -5.455369 -8.104959 1.7646391 -7.4239845 5.0171504 7.676605 -9.747008 3.7781224 4.3587265 3.3106043 -2.0856302 3.0243652 0.8660238 -11.667107 4.5798597 -3.4336362 -0.57985866 0.77949 -7.4039106 -1.5971202 -0.22522305 -1.0854144 7.3691354 -6.286917 -5.6769514 -1.346332... |
49,852,329 | 6-methoxy-2-octaprenylhydroquinone is a polyprenylhydroquinone in which the polyprenyl substituent is octaprenyl at C-2; a methoxy group is also present at C-6. It is a polyprenylhydroquinone and a member of hydroquinones. | -1.6514452 3.1445584 -4.507483 -16.577774 -7.6306543 -6.6284738 -8.891258 7.0196033 -8.021945 13.8138485 14.750413 -12.76843 13.067285 11.320799 10.816672 -12.044753 10.2315 1.5204828 -25.95472 -9.559585 1.4324672 -11.090074 -4.7796516 -19.35697 -5.2479343 -2.3611574 5.151208 32.123398 -9.833737 -11.066046 -2.139563 -1... |
441,063 | 2'-norberbamunine is a benzylisoquinoline alkaloid that is berbamunine in which the methyl group is replaced with a hydrogen on one of the tetrahydroisoquinolinol rings. It has a role as a metabolite. It is a benzyltetrahydroisoquinoline, an isoquinolinol and a bisbenzylisoquinoline alkaloid. It derives from a berbamun... | -5.230664 5.373153 -3.0542412 -2.6525133 0.88205373 -11.885567 -10.676225 0.7706069 -3.5359373 2.8838172 12.726466 -16.52752 2.3005083 22.772072 10.477633 2.82358 8.829723 3.557876 -15.495822 10.711724 -9.0966835 -3.1855924 -1.0401021 -15.127563 0.8203924 2.7535067 -2.7580051 20.5029 -5.9470305 -1.9297228 3.3021204 -3.... |
5,459,971 | (R)-3-[(R)-3-hydroxybutanoyloxy]butanoic acid is a carboxylic ester arising from the formal condensation of the alcoholic hydroxy group of one molecule of (3R)-3-hydroxybutanoic acid with the the carboxylic acid group of another. It is a sex pheromone in the European spider Linyphia triangularis. It has a role as a phe... | -1.1740551 2.747693 -0.32807907 -3.1283584 -1.8890476 -4.913234 -0.679988 1.158837 -1.2870717 0.43657038 1.5580829 -4.696678 -0.1913921 0.10825476 -0.6536898 -0.5808013 0.2616624 -0.7955837 -6.6584806 2.4202585 -3.300875 -3.622905 0.7049043 -3.737132 -1.890119 -0.6111331 0.78975123 5.2884912 -1.8179817 -3.8217988 0.890... |
118,987,295 | 1,2-dihexadec-9-enoyl-sn-glycero-3-cytidine 5'-diphosphate is a CDP-diacylglycerol in which the acyl groups at positions 1 and 2 are specified as hexadec-9-enoyl. It has a role as a Mycoplasma genitalium metabolite. | 7.3099957 20.937164 3.788547 -10.149239 4.63231 -23.164297 -7.680104 14.163866 -1.4922161 11.694322 16.519527 -17.820524 1.0285854 4.8766227 -0.091290124 -9.320859 5.715542 10.185384 -32.833496 7.691578 -12.158994 -11.147999 -7.2794547 -21.649702 -12.812625 11.433007 -1.1854773 22.499363 -11.408866 -16.232262 1.0246804... |
71,627,161 | (13Z,16Z,19Z)-3-oxodocosatrienoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (13Z,16Z,19Z)-3-oxodocosatrienoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (13Z,16Z,19Z)-3-oxodocosatrienoyl-CoA. | 10.554989 23.965612 8.031678 -12.575851 5.9088736 -27.36033 -8.019353 17.665213 -2.1253426 18.526606 25.610851 -18.485786 1.5049882 6.6590557 6.3167267 -13.770273 7.7447705 4.934945 -38.283615 12.614318 -22.113138 -19.91229 -17.468369 -24.455418 -19.897934 13.4421835 5.7096562 25.479643 -12.027107 -19.706127 -1.2025437... |
9,547,705 | Bisnorcholic acid is a bile acid that is 24-dinor-5beta-cholan-22-oic acid bearing three hydroxy substituents at positions 3alpha, 7alpha and 12alpha. It has a role as a human urinary metabolite and a human blood serum metabolite. It is a bile acid, a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid and a 12alpha-hydro... | 6.209763 5.9120603 -1.4043621 -2.4270082 -4.33658 -8.95347 -3.664986 0.6341258 3.1516337 8.269032 5.336749 -7.138243 -2.8201244 9.468771 1.5259562 2.7332556 10.464519 -3.5599303 -12.637518 7.1497173 -7.222643 -10.84158 -7.4704456 -2.3137877 -9.896604 3.195177 2.8618693 13.977635 -0.20377377 -6.818832 1.1173137 2.107038... |
9,020 | Sodium succinate (anhydrous) is a sodium salt that is the disodium salt of succinic acid. The hexahydrate form is used as an ingredient of topical preparations for the treatment of cataract. It contains a succinate(2-). | 0.7401777 0.7770019 1.348099 -2.2755222 -2.8985074 -3.0706427 -0.08677578 1.5853053 -0.8513733 1.557374 2.052445 -1.1074753 0.011560552 -1.4018054 -1.284345 -3.5427837 -0.09106371 -0.11127924 -2.3499186 0.8278706 -3.47421 -2.9095683 -1.8729992 -2.4538558 -0.685653 1.7689443 1.4550192 1.6502215 -0.5023931 -3.7345164 -2.... |
86,289,500 | Alpha-L-Fucp-(1->4)-[beta-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->3)-D-Galp is a branched amino tetrasaccharide consisting of D-galactose at the reducing end with an alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It is an amino tetrasaccharide and a glucosami... | -4.708388 11.354997 6.1761675 -0.82453066 0.8704306 -32.012135 3.7928343 -1.4802134 19.577864 6.9001517 -1.3312409 -8.095665 -16.292341 12.085204 8.587955 -3.8585732 9.141599 -14.123526 -39.000557 18.05481 -9.464872 -24.436453 -17.609808 -7.470718 -14.601883 3.9294624 3.4225576 9.746741 2.990694 -9.430673 4.045652 -2.7... |
75,277,391 | N-[(2S)-2-amino-2-carboxyethyl]-L-glutamic acid is an L-glutamic acid derivative obtained by replacement of one of the amino hydrogens of L-glutamic acid has been replaced by a (2S)-2-amino-2-carboxyethyl group. It has a role as a bacterial metabolite. It is a L-glutamic acid derivative and a tricarboxylic acid. It is ... | -0.94614446 3.6374795 -1.6168289 -4.596788 -1.0515703 -5.22816 0.6247803 3.567313 -2.683776 0.31717393 2.3277998 -6.4273195 0.13519427 -1.6173396 -1.5152755 -2.6044345 -0.4487017 -0.6874591 -6.776473 3.4383476 -4.1768637 -5.0204268 -2.0996435 -5.176422 -1.870267 2.278222 2.16845 1.9700102 -3.0394516 -5.2532043 -0.63664... |
443,496 | DTDP-4-dehydro-6-deoxy-D-galactose is a TDP sugar having 4-dehydro-6-deoxy-D-galactose as the sugar fragment. It derives from a dTDP-D-galactose. It is a conjugate acid of a dTDP-4-dehydro-6-deoxy-D-galactose(2-). | 3.221189 13.350167 -2.3347523 1.218106 0.46225083 -15.88467 1.9899896 7.976248 13.38242 2.8130622 4.0097337 -7.1648784 -4.318621 16.405355 2.3958893 -1.7244879 8.123783 -1.5796115 -25.51507 12.471503 -8.337438 -14.812915 -11.230603 -3.4925187 -10.197529 0.10962053 -0.6790459 10.722468 -1.4558533 -8.454655 0.36523992 0.... |
65,280 | N-acetylsulfamethoxazole is a sulfonamide compound having a 4-acetamidophenyl group attached to the sulfur atom and a 1,2-oxazol-3-yl group attached to the nitrogen atom. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of isoxazoles and a sulfonamide. It derives from a sulfamethoxa... | -2.634886 3.1459146 -3.2082782 -4.6855397 1.9260812 -6.017603 -5.158801 3.9195786 -1.7999659 2.0469723 6.575012 -5.254716 0.9727344 5.106908 4.3488603 -4.833626 1.2031214 -1.5119238 -8.960314 4.116334 -5.653063 -3.5231533 -1.2662288 -4.762919 0.6144056 -1.6932896 1.5997164 4.708465 -4.310652 -5.10847 -0.40969548 -0.514... |
70,697,746 | N-methylfluvirucin A1 is a lactam that is 4-hydroxyazacyclotetradecan-2-one substituted by an ethyl group at position 11, methyl group at positions 3 and 7 and a 3,6-dideoxy-3-(methylamino)-alpha-L-talopyranosyl moiety at position 4 via a glycosyl linkage (the 3R,4S,7R,11S stereoisomer). It is isolated from the ferment... | 2.0642376 4.4976463 -2.0311778 -0.46005577 -2.572516 -5.8880143 -2.329999 -1.048442 2.300347 4.6604633 1.5995926 -3.5963807 -5.6619153 8.98641 0.45738685 1.8361993 8.440177 -3.222835 -14.3749 8.612372 -8.548633 -9.96718 -9.869637 -2.6121054 -8.70545 2.9157262 0.3248256 10.863731 1.0341213 -5.5854883 4.554408 0.64070475... |
135,398,624 | GDP-alpha-D-glucose(2-) is a GDP-D-glucose(2-) having alpha-configuration at the anomeric centre. It is a GDP-D-glucose(2-) and a ribonucleoside 5'-diphosphate-alpha-D-glucose(2-). It is a conjugate base of a GDP-alpha-D-glucose. | 2.3927917 15.857375 3.2636602 -0.028787076 4.078596 -23.916613 -1.102454 8.409557 14.752045 5.361153 5.875322 -12.113837 -8.505002 15.254643 4.9616737 -5.0438704 4.4630237 -4.464527 -29.85407 12.337238 -12.260791 -15.718698 -16.284267 -6.2835546 -13.619471 2.4300802 -1.4647552 9.165776 -0.13880244 -9.685833 1.3540171 -... |
440,123 | Oleandomycin 2'-O-phosphate is the 2'-O-phospho derivative of oleandomycin. It derives from an oleandomycin. It is a conjugate acid of an oleandomycin 2'-O-phosphate(1-). | -2.5923028 9.696222 -4.454193 -0.019999176 -5.1894374 -19.338118 0.18521503 -0.52883166 12.451645 10.446818 4.669661 -4.896852 -12.166785 21.948498 8.203191 2.0203454 15.3450985 -6.7477546 -36.81145 16.991217 -11.283316 -26.002901 -16.798138 -0.5973354 -15.2841425 3.7071667 -3.8446136 16.565334 4.239997 -13.826154 8.70... |
5,497,113 | Arachidonoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of arachidononic acid. It is an unsaturated fatty acyl-CoA, an arachidonoyl bioconjugate, a bioconjugate and an arachidonic acid. It is a conjugate acid of an arachidonoyl-... | 8.528086 25.724478 5.3271337 -9.660295 5.7741394 -26.902525 -7.4174733 15.244816 -2.0605097 18.633139 24.387907 -17.482891 3.0539424 10.209429 7.44343 -10.106271 12.063074 4.478465 -40.64345 15.398831 -18.463448 -17.289753 -17.622301 -22.06368 -19.710585 10.728002 5.36887 25.891096 -10.551563 -17.640953 0.09554633 -3.8... |
15,376 | Vincamine is a vinca alkaloid, an alkaloid ester, an organic heteropentacyclic compound, a methyl ester and a hemiaminal. It has a role as an antihypertensive agent, a vasodilator agent and a metabolite. It derives from an eburnamenine. | 5.460202 8.234486 -0.8909687 -3.9422863 -4.2100964 -4.2381024 -8.890114 -0.40688822 -3.167051 3.6008477 8.20847 -6.1451364 -1.0583252 11.419819 0.8481721 0.066783026 11.188334 1.9162698 -6.8145523 6.547261 -3.222221 -0.6574626 -6.2668056 -3.8978548 -2.6915452 -1.8526428 -1.0532917 10.392367 -2.6879017 -3.8888052 0.6508... |
71,073 | 1,2-benzoxazole is a benzoxazole in which the benzene ring is fused to a 1,2-oxazole ring across positions 4 and 5. It is a member of 1,2-benzoxazoles and a mancude organic heterobicyclic parent. | -0.9736661 2.7120183 -0.7397008 -1.503081 1.1409171 -2.8677669 -4.561929 2.2554126 -1.7731358 1.5331559 2.701225 -2.3569214 0.02115208 3.775442 2.668542 -2.0489297 0.9002161 0.41715997 -4.205456 1.6087108 -2.3692863 -0.24896216 0.0047691762 -2.0371592 0.1728932 -0.52249694 -1.2406255 2.3689916 -1.0248778 -2.110331 -0.3... |
135,193 | N(gamma)-nitro-L-arginine methyl ester hydrochloride is a hydrochloride obtained by combining N(gamma)-nitro-L-arginine methyl ester with one equivalent of hydrochloric acid. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It contains a N(gamma)-nitro-L-arginine methyl ester(1+). | 1.1760226 5.089974 -2.435433 -3.6096144 1.0200479 -5.8090887 -4.962147 1.8602433 -3.9667702 3.9880695 5.742669 -8.287376 0.60677254 -1.8354976 -1.541015 -2.4593499 -0.46580064 -1.0216645 -8.087481 3.7631493 -3.4358494 -2.3062632 -2.0221236 -4.310213 -3.1434917 0.765987 -0.51571 3.051848 -4.040436 -5.1764536 -0.46690825... |
5,509 | Tolmetin is a monocarboxylic acid that is (1-methylpyrrol-2-yl)acetic acid substituted at position 5 on the pyrrole ring by a 4-methylbenzoyl group. Used in the form of its sodium salt dihydrate as a nonselective nonsteroidal anti-inflammatory drug. It has a role as a non-steroidal anti-inflammatory drug and an EC 1.14... | -1.4961339 3.4843068 -2.833316 -3.36995 -0.25781205 -6.093005 -3.5250728 5.2178335 -2.5828466 1.904568 3.411415 -7.375329 1.8533216 6.2175994 1.6879328 -3.1464703 3.2423618 0.80750406 -6.4017253 3.6358318 -4.0202456 -1.7839226 -0.4276682 -6.6671543 1.5811547 -1.0108342 0.46303797 6.26274 -3.6669178 -5.811937 -1.2832754... |
164,623 | 2-hydroxy-3-methylpentanoic acid is a branched-chain fatty acid that is 3-methylpentanoic acid carrying a hydroxy substitutent at position 2. It is a branched-chain fatty acid, a short-chain fatty acid and a 2-hydroxy fatty acid. It is a conjugate acid of a 2-hydroxy-3-methylpentanoate. | 0.026892833 2.1160748 -0.20821792 -1.881176 -2.3987145 -3.618537 -1.3465381 -0.13976784 -2.1007652 0.4276135 2.6881833 -4.558318 0.5290366 0.9667726 -0.6749305 -0.44619122 -0.6201439 -0.9983096 -4.3223205 1.9262667 -3.1165302 -2.6587424 -0.25979245 -2.8298297 -2.1361105 0.53591406 0.60874206 2.6572008 -1.2902315 -2.110... |
122,391,273 | 2-aminoethyl beta-D-glucosiduronic acid is a beta-D-glucoside that is the 2-aminoethyl glycoside of the monosaccharide derivative beta-D-glucopyranuronic acid. It is a beta-D-glucoside and a monosaccharide derivative. | -0.9408481 3.9906328 0.6565596 -0.4144379 1.1856599 -9.963681 0.01568921 0.519127 4.7553153 1.6445374 -1.5089457 -2.6893024 -5.028913 1.8622183 0.536783 -0.36616078 2.0694418 -2.9427493 -10.833483 4.9068184 -3.149685 -6.7733793 -4.7564173 -3.9599137 -3.7265513 1.8648113 0.23986591 2.665429 -0.09779855 -2.4726555 0.3499... |
24,865,463 | 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-distearoyl-sn-glycerol is a 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol in which the acyl groups at O-1 and O-2 are both stearoyl. A synthetic acyl homologue of the beta-glycolipid antigens (beta-GGLs) of Mycoplasma pneumon... | 3.4494116 14.347482 8.011657 -12.733431 5.0703025 -25.066366 -4.362068 9.853165 1.1503246 7.7963343 8.863923 -18.206804 -5.237144 -1.2055445 -0.114151664 -9.038482 1.2877097 4.9706125 -35.685635 6.7111983 -13.684969 -16.957829 -6.42596 -27.262161 -12.453923 15.608432 1.5257607 18.584677 -9.53478 -14.326728 3.4920502 -9... |
396,685 | Ma'ilione is a sesquiterpenoid isolated from the marine red algae, Laurencia scoparia. It has a role as an algal metabolite and a marine metabolite. It is an organobromine compound, a spiro compound, an olefinic compound, a sesquiterpenoid and a secondary alcohol. | 3.1546626 3.7756882 -3.2937517 0.58361053 -4.4997783 -1.8963187 -3.050745 -0.37773275 0.4905269 6.3353457 4.1961174 -3.2056818 -0.7052982 8.748708 2.5387776 0.005602032 8.429451 -1.3973006 -7.3776507 3.2043118 -4.1249804 -6.5615134 -4.840805 0.8753021 -3.944984 0.5356408 -1.7921265 8.5956745 1.1813147 -3.3300564 -0.573... |
91,848,245 | Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[3-O-sulfo-beta-D-Galp3S-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc is an amino pentasaccharide consisting of alpha-L-fucoopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-galactopyranose residues joined in sequence by (1->2) and (1->3) glycosidic linkages and in which the ... | -6.9319296 14.148 6.7674727 -0.51995075 1.8757539 -43.70276 4.4500813 -1.1038737 25.212542 9.675623 0.93800795 -10.590337 -20.407576 14.296845 12.754232 -6.592669 10.63169 -18.480753 -51.133698 24.742077 -14.304181 -32.71625 -22.717735 -10.885188 -18.78138 3.6332796 4.911557 13.917959 1.221922 -12.518556 3.8957503 -3.7... |
135,398,555 | 10-formyltetrahydrofolate(2-) is dianion of 10-formyltetrahydrofolic acid arising from deprotonation of both carboxylic acid functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 10-formyltetrahydrofolic acid. | -1.4668258 9.574942 -4.0256357 -3.008469 -1.700673 -10.0165825 -4.904101 6.6708455 -5.137092 4.406217 6.0765257 -9.515536 1.2097248 5.1042447 -0.910187 -4.5726004 1.8798203 2.3994915 -12.252265 5.4158454 -10.830487 -6.5493574 -5.606708 -9.7963 -3.9400427 3.2377126 1.8171048 6.193092 -1.6577768 -9.406889 -2.1385047 -5.2... |
91,972,204 | Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-alpha-D-GalpNAc is a linear amino tetrasaccharide consisting of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3), (1->4) and (1->6). It is an amino tetrasaccharide,... | -6.4665246 13.347 6.3852115 -3.9803343 -3.2626026 -35.265114 3.497532 -1.1806662 18.048716 8.719161 2.8996482 -8.720057 -14.246658 5.792155 6.5608974 -2.0984898 9.980809 -15.24617 -39.79801 20.55292 -11.04078 -31.633028 -21.14863 -10.849576 -12.800746 4.682824 8.852829 12.790271 1.9374567 -14.370229 5.694194 -8.074983 ... |
91,848,657 | Beta-D-GlcpNAc-(1->3)-[beta-D-GlcpNAc-(1->6)]-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is an aminotetrasaccharide consisting of three molecules of 2-acetamido-2-deoxy-beta-D-glucopyranose joined in sequence by (1->3) and (1->4) glycosidic bonds in which the non-terminal group has been glycosylated at the 6-hydroxy group by... | -7.948156 9.912596 5.984742 -2.4784422 1.0149248 -34.187096 5.0282226 -0.57719004 19.833279 9.332912 1.2343453 -7.8390574 -14.360356 4.919465 8.006989 -5.060574 8.849968 -17.527805 -38.857914 19.082405 -10.180079 -29.39641 -20.946318 -9.877589 -13.442578 2.7976131 7.750372 11.421606 2.1909974 -13.395312 4.9236627 -5.01... |
71,464,643 | Met-Ala-Asp is a tripeptide composed of L-methionine, L-alanine and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-methionine, a L-alanine and a L-aspartic acid. | -0.9294712 3.6412861 0.15424174 -6.658314 0.12459779 -8.9756975 0.19761059 2.5935545 -3.7585437 1.0660397 3.2076166 -7.4455886 0.5800863 -1.9867655 -1.2853012 -3.1348965 -0.6083664 -2.379964 -8.092491 5.259972 -7.178925 -5.8262577 -2.7488155 -7.7589564 -3.2109954 2.8375213 3.840252 4.7372236 -4.1198106 -7.6885176 -0.41... |
6,991,978 | N(6)-acetyl-L-lysine zwitterion is an amino acid zwitterion obtained via transfer of a proton from the carboxy to the amino group of N(6)-acetyl-L-lysine; major species at pH 7.3. It is a tautomer of a N(6)-acetyl-L-lysine. | -0.15488236 1.3542777 1.6174389 -4.4398756 -0.35289064 -4.8334217 -0.13998201 2.553873 -1.6664801 2.600016 4.0747457 -3.843223 0.25774065 -3.3251193 -1.2859895 -2.9515803 -2.712324 -0.10077201 -3.161365 0.7800877 -5.1274796 -4.675579 -3.6353836 -5.9868727 -0.81107813 3.145376 3.0999775 2.2764013 -1.3112313 -4.0334463 -... |
131,801,212 | Beta-L-Rhap-(1->4)-beta-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-alpha-L-RhapO[CH2]5NH2 is a tetrasaccharide derivative consisting of an alpha-L-rhamnosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-L-rhamnosyl-(1->4)-beta-D-glucosyl-(1->3)-alpha-L-rhamnosyl trisaccharide unit. It is... | -3.816144 11.74861 4.3451486 -1.5335145 2.8776772 -29.69804 2.1074815 -0.8723364 17.213236 5.923741 -2.0020266 -8.085451 -17.754297 14.14679 7.636684 -2.2042675 9.026472 -11.296683 -40.63614 16.420498 -10.737055 -24.229267 -15.751824 -8.375579 -15.475543 6.369783 0.2088994 10.865238 2.5017972 -9.700299 4.2683 -2.485441... |
70,697,729 | 22alpha-methoxy-3-beta-O-{beta-D-Xylp(1->3)-[beta-D-Glcp-(1->2)]-beta-D-Glcp-(1->4)-beta-D-Glcp}-furost-3beta,26-diol 26-O-beta-D-Glcp is a steroid saponin that consists of (3beta,22R)-22-methoxyfurostan-3,26-diol attached to a beta-D-glucopyranosyl residue at position 26 and a beta-D-glucopyranosyl-(1->2)-[beta-D-xylo... | 4.293204 19.852589 7.808041 -4.6080956 -2.61775 -43.27015 -2.831388 -2.1795154 27.755829 16.377087 5.1082234 -15.228294 -22.296606 28.068686 11.941843 -3.3448458 23.021105 -18.120785 -60.245575 29.503645 -17.396902 -37.964367 -31.182745 -9.529791 -31.722982 7.6194816 2.9902198 29.529602 3.1485364 -15.908166 8.17796 -1.... |
9,548,797 | Cholanic acid is a steroid acid that consists of cholane having a carboxy group in place of the methyl group at position 24. | 7.225257 4.696173 -2.0187783 -3.7051551 -4.547557 -3.9615734 -4.1907754 0.45742282 -0.47980797 8.314184 6.427746 -7.7943106 -1.6977869 7.928877 -0.18467706 0.29238516 9.546288 -2.3273141 -6.814019 5.692561 -7.778129 -6.3297386 -9.245704 -2.0881395 -9.321171 3.466057 2.2117715 16.305288 -1.3123456 -6.311 1.8596687 3.197... |
90,116,260 | 5-(beta-D-glucosylmethyl)cytosine is a beta-D-glucoside derived from formal condensation of the hydroxy group of 5-(hydroxymethyl)cytosine with the anomeric hydroxy group of D-glucopyranose. It is a beta-D-glucoside, a pyrimidone and an aminopyrimidine. It derives from a 5-(hydroxymethyl)cytosine. | -2.130235 6.710062 0.6960717 -0.65581423 1.1921949 -10.101777 -2.8216023 1.7643925 6.459834 2.1094692 0.23062989 -5.472175 -3.4849226 8.5835 2.9183388 -2.1020718 3.2631676 -2.7830665 -16.55954 6.131401 -4.3493543 -7.4067645 -6.0468497 -4.3370676 -6.385469 0.8181447 -0.067845516 4.762826 -0.44892406 -4.2360783 1.10947 -... |
9,548,691 | 3-(acetamidomethylene)-2-(hydroxymethyl)succinate(2-) is a dicarboxylic acid dianion obtained by removal of a proton from both of the carboxylic acid groups of 3-(acetamidomethylidene)-2-(hydroxymethyl)succinic acid. It derives from a succinate(2-). It is a conjugate base of a 3-(acetamidomethylidene)-2-(hydroxymethyl)... | -0.02426831 2.7754197 2.1286466 -4.522747 -4.1129446 -6.7457066 0.2854483 1.8352242 -1.6593015 3.2409096 4.0938315 -2.6633606 0.5817725 -3.494008 -1.4057934 -3.0635183 -0.60783756 -1.3171288 -4.4824834 2.6007836 -4.0207615 -5.622219 -3.2237601 -4.9653287 -2.0583522 0.90729773 3.9268293 3.344113 -1.6717982 -5.0519714 -1... |
643,995 | Alpha-Neup5Ac-(2->8)-alpha-Neup5Ac is alpha-Neu5Ac-(2->8)-Neu5Ac in which the configuration at the anomeric carbon atom of the residue at the reducing end is alpha It has a role as an epitope. | -4.125298 10.615518 3.0582626 -6.471879 -8.914939 -19.857334 0.27796882 -1.7766433 5.0131035 4.916651 5.994248 -5.5028768 -6.9844856 0.57255226 1.043203 3.011172 6.623974 -6.688705 -22.421999 12.891436 -7.63822 -23.098446 -12.405808 -6.5662355 -5.1222954 3.8801427 7.850403 9.504754 0.6178002 -10.714445 5.0881796 -10.40... |
24,778,951 | 1-[(9Z)-octadecenoyl]-2-docosanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 40:1 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and docosanoyl respectively. It derives from an oleic acid and a docosanoic acid. | 7.377141 11.233768 5.1901145 -14.646774 7.666416 -11.803329 -6.02912 12.798898 -10.647238 8.434489 15.994718 -16.998428 4.4456043 -2.591913 -2.5719433 -10.711853 -3.0103533 13.310882 -24.003824 -0.4042738 -10.99952 -9.393069 -0.1928454 -25.772802 -9.341761 16.895966 -0.6529806 21.770254 -13.723819 -14.565859 1.1861454 ... |
52,924,900 | 1-oleoyl-2-myristoyl-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as oleoyl and myristoyl respectively. It is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine and a tetradecanoate ester. It derives from an oleic acid. It is a tautomer of ... | 5.9477806 12.252288 3.9196916 -11.087046 4.699196 -11.05451 -5.9385204 11.204528 -7.363149 7.293237 11.6711235 -12.851159 2.939453 -4.6666193 -3.3032093 -6.9101586 0.83144635 10.887363 -19.214542 0.8679795 -9.363105 -6.198074 -0.9659956 -21.263428 -6.6640396 11.406338 -0.32815364 16.87901 -11.263923 -10.948491 1.514159... |
53,477,570 | N-{1-amino-6-[(5-nitro-2-furoyl)amino]-1-oxohexan-2-yl}-23-(indol-3-yl)-20-oxo-4,7,10,13,16-pentaoxa-19-azatricosan-1-amide is a furan having a nitro group at position 5 and a carboxamido group in turn bearing a long-chain multifunctional N-alkyl group at position 2. It is a C-nitro compound, a member of furans, a poly... | 0.44302416 13.040146 0.67884547 -14.556929 7.6683025 -9.057453 -9.2514925 11.072524 -8.57326 6.442666 10.892248 -11.698426 0.90643734 -0.73188937 1.3143406 -11.601019 0.99473166 5.1838927 -19.386711 7.9935136 -15.039968 -11.61908 -5.8357143 -23.002329 -7.210744 7.4458327 4.992116 18.920025 -12.948291 -11.876339 -4.6901... |
14,353,914 | Lysidine zwitterion is a zwitterion obtained by transfer of a proton from the carboxy group to the cytidine ring of lysidine. Nucleoside used in tRNA Ile2 at position 34. Ensures the tRNA only charges Ile and not Met. | 0.2754401 7.1332793 0.55695295 -3.8409297 2.7147372 -10.96008 -2.7402818 4.480096 1.2041188 4.8483458 3.6435306 -8.484739 -3.001027 4.511997 0.6590371 -5.88147 -0.43031386 -2.4161885 -14.479981 5.543771 -6.4286723 -8.338179 -8.784295 -6.551181 -4.6884103 5.146124 0.20241281 3.803907 -0.79284424 -8.409868 0.2981084 -3.0... |
118,796,929 | 18-oxoresolvin E1(1-) is an icosanoid anion resulting from the removal of a proton from the carboxy group of 18-oxoresolvin E1; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is an icosanoid anion, a hydroxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion... | 7.8132176 10.879344 1.5613812 -8.013041 -4.1405263 -8.910154 -7.2490387 4.503074 -10.459663 7.728158 12.756203 -7.231943 5.6569963 3.4616454 2.142586 -6.693037 6.528143 3.5635397 -15.094502 6.1639113 -4.6853976 -7.891484 -3.0720422 -9.445034 -7.9664917 4.2219267 9.44109 12.749737 -5.997964 -8.540791 -2.216704 -4.833672... |
22,049,997 | PH 797804 is a member of the class of benzamides obtained by formal condensation of the carboxy group of 3-{3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1-yl}-4-methylbenzoic acid with the amino group of methylamine. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an anti-... | -1.8193755 6.149272 -6.132276 -4.315185 1.2248204 -5.518373 -9.929542 6.0698476 -2.0128002 2.0630152 6.1720366 -9.563673 0.27726048 14.046594 2.821338 -3.3465726 7.0994415 -0.25075844 -15.142056 6.848036 -7.6703205 -4.165474 -0.8452296 -9.032412 -1.2112309 -1.2520691 0.79116267 9.933547 -1.8557419 -5.5097737 0.689256 -... |
86,289,443 | Aklanonate(2-) is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and 5-hydroxy groups of aklanonic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is an oxo monocarboxylic acid anion and a phenolate anion. It is a conjugate base of an aklanonate. | 0.166911 4.839703 -2.0765178 -6.110384 -2.4341006 -8.159121 -3.4618378 5.1879745 -1.7040081 1.919556 7.1617713 -9.638375 1.5200245 6.0321994 2.2064083 -4.052976 5.0481987 2.8400388 -10.8116045 3.152875 -4.577401 -9.580454 0.023632914 -8.97907 1.9227436 0.28125906 1.6181998 9.960333 -3.157907 -7.710123 -3.2999623 -4.683... |
11,742,055 | Ochrocarpin C is a furanocoumarin that is 2H-furo[2,3-h]chromen-2-one substituted by a hydroxy group at position 5, 2-hydroxypropan-2-yl group at position 8, a 2-methylpropanoyl group at position 6 and a phenyl group at position 4. Isolated from the bark of Ochrocarpos punctatus, it exhibits cytotoxicity against the A2... | -1.4139143 2.5893145 -2.4588783 -3.8072317 -4.252543 -7.3018923 -6.1526484 5.049473 -1.8063103 3.5695786 7.481968 -8.339446 0.52037203 12.213388 6.388373 -3.831748 10.025943 -0.41380584 -15.124938 4.081246 -7.0248175 -6.3001533 1.1523912 -7.637556 -0.8601054 -2.8572032 0.111925125 13.373937 -4.728608 -5.192301 -1.70358... |
45,480,610 | Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-D-Galp is an amino trisaccharide consisting of an N-acetyl-D-glucosamine flanked by two D-galactose residues in a linear sequence. It derives from a beta-D-GlcpNAc-(1->3)-D-Galp. | -3.6417415 8.872155 5.427512 -0.71228397 0.7687912 -25.33184 2.8865871 -0.7860814 15.269951 5.729505 -0.7721553 -6.820405 -12.063297 8.233934 6.311497 -3.509775 6.740799 -11.17285 -29.855234 14.134892 -7.050888 -18.814167 -14.158139 -6.5003915 -10.976693 2.8165488 3.4184933 7.470147 2.0028825 -7.3593216 3.0551584 -2.34... |
105,024 | L-selenomethionine is the L-enantiomer of selenomethionine. It is an enantiomer of a D-selenomethionine. It is a tautomer of a L-selenomethionine zwitterion. | -0.760822 1.1350417 -1.4545506 -1.6790086 -0.2214809 -2.7405875 0.29280815 1.7601397 -1.6843619 0.8474191 1.221746 -4.9970565 0.2655346 0.006232012 -1.2090495 -1.476917 -1.0865033 -0.32787284 -4.393651 2.3927827 -3.04884 -2.3301933 -2.1993392 -2.7284646 -1.3029883 1.941572 -0.2082465 0.9078483 -1.6533425 -2.799001 -0.0... |
13,462,116 | 12(S)-HPETE methyl ester is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of 12(S)-HPETE with methanol. It is a fatty acid methyl ester and a hydroperoxy fatty ester. It derives from a methyl arachidonate and a 12(S)-HPETE. It is an enantiomer of a 12(R)-HPETE methyl ester. | 4.4214773 7.9752846 2.0262835 -6.1175246 -2.5915987 -7.6515255 -5.802542 1.3846657 -8.833516 7.4552655 12.409206 -6.9203525 5.383636 4.080977 2.5005043 -4.2826486 5.836894 5.9942856 -13.245173 4.3027115 -2.3029864 -2.6860778 0.065950856 -9.625671 -6.231321 5.010412 3.5520797 13.9702425 -6.090102 -6.165159 -1.0633531 -5... |
131,708,332 | HP_dp02_0006 is a heparin disaccharide that is 6-O-sulfo-alpha-D-glucosamine in which the hydroxy group at position 4 has been glycosylated by alpha-L-idopyranuronic acid. Sequence: IdoA-GlcN(6-OSO3). It is a heparin disaccharide, an oligosaccharide sulfate and an amino disaccharide. | -1.8797085 6.6923466 0.7124231 1.4423018 0.47634077 -20.957575 1.0869186 0.21841916 10.255159 3.747797 -0.034032285 -6.1646433 -8.8311405 5.989696 4.9107437 -3.0168264 2.8702157 -6.3579907 -22.18529 10.853548 -7.2151146 -12.492788 -8.236074 -5.267327 -7.280754 2.3614523 0.2001997 5.3718176 -1.4507077 -3.7388158 -0.1496... |
44,343,825 | N-oleoylethanolamine phosphate is a N-acylethanolamine phosphate in which the acyl group is specifed as (9Z)-octadec-9-enoyl. It is a lysophosphatidic acid-1 (LPA1) receptor agonist. It derives from an oleic acid. | 3.113287 7.274981 1.7987589 -6.7858 2.9311492 -5.641947 -1.7323971 7.1496525 -4.6382422 5.836393 7.203821 -7.3446465 2.292267 -2.0333343 -0.43686545 -5.0251784 1.301234 5.3213234 -11.643579 2.4208844 -6.144417 -6.11022 -2.9723969 -12.836403 -4.80875 7.8679867 2.0322459 9.53268 -6.3667 -6.595121 -0.2453705 -4.1357064 -0... |
71,668,334 | 1-oleoyl-2-nonadecanoyl-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-nonadecanoyl-sn-glycero-3-phosphate. It is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) and a 1-oleoyl-2-acyl-sn-glycero-3-phosphate(2-). | 7.269924 11.388745 5.4059935 -13.666171 3.0013003 -11.19512 -6.3966393 12.369575 -8.945911 7.8755774 13.859817 -14.159374 3.066248 -5.968885 -3.342106 -9.307326 -1.2217357 12.271161 -18.30147 -0.94436514 -10.94002 -6.5183125 -0.26747245 -23.345285 -7.1022387 13.4300375 0.22905195 16.940044 -12.472704 -11.277628 0.87298... |
118,796,864 | N-acetyl-D-glucosaminyl-(1->4)-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysine is an N-acetyl-beta-D-glycosaminyl glycopeptide consisting of an N-acetyl-beta-D-glycosaminyl-(1->4)-N-acetylmuramoyl moiety attached to the amino terminus of the tripeptide L-alanyl-D-glutamyl-6-carboxy-L-lysine via an amide linkage... | -6.2103195 10.101685 2.8272443 -12.690756 -1.7799327 -29.256708 4.242179 5.4123926 6.089207 4.1058383 5.63475 -14.244187 -6.321798 -1.750774 0.35372004 -7.8189907 2.2563024 -10.415584 -29.895576 16.108318 -15.8945055 -23.199213 -14.216044 -15.395106 -11.247134 4.2259383 10.031433 10.7972145 -4.568194 -15.903973 3.34120... |
50,900,145 | 1,2-dehydro-2,3-secofriedelan-3-oic acid is a tetracyclic triterpenoid isolated from the leaves of Garcia parviflora. It has a role as a plant metabolite. It is a tetracyclic triterpenoid and a monocarboxylic acid. | 6.795121 4.0441127 -1.1263394 -3.1790955 -8.863097 0.097584575 -3.7226553 -1.7451372 1.4211426 9.879905 13.817985 -9.970145 -2.3137355 13.561799 3.410503 -0.1913795 16.637617 -3.8865528 -9.434404 4.975117 -4.586823 -13.318049 -9.436848 1.7289764 -11.350354 3.1767316 -1.6011248 16.942442 -1.5181081 -10.42364 3.293296 2.... |
12,309,316 | Dolabradiene is a carbotricyclic compound and diterpene that is tetradecahydrophenanthrene which is substituted by a methylene group at position 1, methyl groups at positions 4b, 7, and 10a, and a vinyl group at position 7 (the 4aS,4bR,7S,8aR,10aS stereoisomer). It has a role as a plant metabolite. It is a carbotricycl... | 7.6110463 4.9333286 -1.329558 -1.5487736 -5.0987787 0.89631313 -4.805582 -0.877004 -0.9076128 8.618712 8.409364 -4.5198307 -0.21988392 10.561995 1.1116828 1.0369195 13.841274 -2.1320312 -4.51864 4.1394315 -3.403039 -5.6606874 -8.038834 1.3484591 -7.6470065 0.8102968 -0.3668641 12.17182 -0.31929895 -3.5842404 1.7064533 ... |
70,698,356 | D-gamma-glutamyl-D-glutamate(2-) is a peptide anion arising from deprotonation of the three carboxy groups and protonation of the primary amino group of D-gamma-glutamyl-D-glutamic acid. It is a conjugate base of a D-gamma-glutamyl-D-glutamic acid. | 1.2046247 2.6332827 3.186488 -7.3224697 -2.8288937 -8.08247 -0.19046609 4.4557505 -2.37203 2.3001425 4.335901 -5.105252 -0.1324891 -4.322669 -3.5986009 -5.5984693 -3.206983 0.1227231 -2.9021738 1.5299065 -8.464156 -7.101547 -5.528498 -6.9763207 -1.3796096 4.402204 4.5534587 2.3559496 -2.2282302 -6.896575 -2.9739075 -7.... |
637,760 | Chalcone is a member of the class of chalcones that is acetophenone in which one of the methyl hydrogens has been replaced by a benzylidene group. It has a role as a plant metabolite. It is a member of styrenes and a member of chalcones. | -0.0057586427 5.971091 -0.832142 -3.4358964 0.32293677 -7.415947 -7.0903516 2.7557726 -6.332661 3.484833 6.8289986 -3.51088 2.386523 3.173602 3.5676317 -2.733264 2.130231 0.9313043 -5.8563805 3.936805 -3.508142 -0.06899497 0.6013621 -5.656612 -0.37417236 -1.5101221 0.7616327 6.436218 -1.6245261 -4.556273 -2.622975 -1.8... |
102,967 | 2,4,5-trimethyl-1,3-dioxolane is a dioxolane that is 1,3-dioxolane substituted by methyl groups at positions 2, 4 and 5 respectively. It has a role as a metabolite. | -1.4735888 -0.054867283 -0.02499529 -0.016790926 -1.1571958 -3.3845532 0.18389092 -0.689546 2.318892 1.0693696 -0.032235075 -0.55097115 -2.6604648 3.3812537 1.8618369 -0.19904865 1.9727933 -1.4151878 -6.9337654 2.3547294 -2.388657 -4.646341 -2.6027474 -0.04195205 -2.368497 0.3302702 -2.1753614 1.9915355 0.26968652 -2.8... |
25,180,897 | Dorsilurin H is an extended flavonoid that is 7-hydroxyflavonol with an additional hydroxy group at position 3', a 2,2-dimethyldihydropyrano ring fused to ring A across positions 5 and 6, a prenyl group at position 8 and a (2S)-2-hydroxy-3-methylbut-3-en-1-yl group at position 4'. Isolated from the roots of Dorstenia p... | -0.12337105 3.5723414 -4.7742844 -4.9874363 -5.2555313 -7.704333 -5.953754 3.8997223 0.588693 5.291336 11.334632 -11.982042 1.3320162 17.95012 8.86118 -1.9391457 13.004388 -1.9034188 -18.92032 2.724046 -5.4365664 -13.09796 -4.4482565 -8.170526 -1.1988013 -2.1354358 1.6013466 18.859226 -3.7618134 -4.2036033 -0.23366576 ... |
71,464,576 | 2-thio-N(6)-(Delta(2)-isopentenyl)adenosine is a nucleoside analogue in which an adenosine residue has been modified by substitution at C-2 by a mercapto (sulfanyl) group and at the 6-amino nitrogen by a Delta(2)-isopentenyl group. It is a nucleoside analogue and an aryl thiol. It derives from an adenosine. | -1.1588815 7.6856685 -0.22299191 -3.0730217 1.3705499 -9.875084 -4.032834 5.2948437 4.736787 4.9903083 5.424738 -9.497786 -1.7823471 10.56524 4.1904244 -4.3676596 3.1606808 -3.134385 -17.760391 4.561228 -4.930558 -6.6372504 -10.496462 -6.0739264 -6.905505 -0.54512656 1.072317 6.554196 -0.047861747 -6.0513144 2.2734637 ... |
21,117,850 | Homoeriodictyol chalcone is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2', 4' and 6' and a methoxy group at position 3. It has a role as a plant metabolite. It is a member of chalcones, a benzenetriol and a member of guaiacols. It derives from a trans-chalcon... | -1.688701 2.5355356 -0.6264869 -4.709449 0.3827137 -9.282858 -5.2361274 1.325604 -2.8082323 2.0642815 10.702736 -8.831409 4.41845 9.858728 7.8937454 0.03853248 5.29306 0.8209115 -11.858187 6.3768044 -2.7685487 -6.1770015 2.5538156 -8.087947 0.68220544 -1.0537484 2.0913038 10.195748 -3.437259 -2.245458 0.005854368 -2.35... |
5,717 | Zafirlukast is a member of indoles, a carbamate ester and a N-sulfonylcarboxamide. It has a role as an anti-asthmatic agent and a leukotriene antagonist. | -0.14620677 8.277923 -3.9748514 -7.1715927 0.5403013 -10.252896 -11.649762 6.5727153 -5.0501604 4.3485985 12.131726 -11.091574 1.6568245 14.224201 6.5127363 -4.8352923 8.579026 0.795241 -15.0435095 10.382255 -8.930819 -2.719778 -2.6080024 -9.460699 -1.2960712 -2.587905 1.5475318 15.142511 -5.900727 -8.024179 0.41927087... |
53,962,883 | Ala-Asn-Asn-Pro is a tetrapeptide composed of an L-alanyl, two L-asparagyl units, and an L-proline joined by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-asparagine and a L-proline. | 2.234387 6.782015 -1.7600522 -9.714527 -1.2440898 -13.9337 -3.9076142 3.613981 -4.9170737 2.7125485 4.6168337 -10.419982 -1.3365748 -5.352121 -4.0288906 -5.483603 1.9494089 -1.7021848 -8.324425 6.0865154 -7.9851303 -4.6883044 -5.702513 -7.2291007 -3.8127766 1.6961795 5.6802897 7.287594 -4.765154 -7.8742714 1.0714436 -2... |
56,927,829 | N-methylquipazine dimaleate is a maleate salt obtained by reaction of N-methylquipazine with two equivalents of maleic acid. A 5-HT3 agonist. Has almost the same affinity for 5-HT3 sites as quipazine but unlike the latter, does not bind to 5-HT1B sites. It has a role as a prodrug and a serotonergic agonist. It contains... | 6.2083364 10.329796 1.0599071 -9.299427 -4.820553 -13.543244 -12.1199875 5.245403 -7.434733 5.9163675 16.323086 -9.418385 0.81695604 6.4160714 1.0121006 -6.235494 5.405983 2.0800188 -8.817253 7.5590487 -9.846467 -2.9187944 -6.279644 -13.506749 -4.5554066 0.83326125 4.2273746 15.49791 -5.5391793 -8.403577 -4.3757 -6.451... |
8,892 | Hexanoic acid is a C6, straight-chain saturated fatty acid. It has a role as a human metabolite and a plant metabolite. It is a straight-chain saturated fatty acid and a medium-chain fatty acid. It is a conjugate acid of a hexanoate. | 0.5360733 1.3325243 -0.15527573 -1.6116111 0.05760449 -1.4126954 -0.7457231 1.521177 -1.8831668 1.0765122 1.4220338 -2.867577 0.48292628 -0.62449026 -0.61850345 -1.7426577 0.62575424 0.4339219 -2.9731095 0.42188817 -1.4774413 -1.6553712 0.2718799 -3.350875 -0.37896627 1.1942352 0.26943254 1.9751903 -1.788543 -2.6910875... |
72,715,795 | Pikromycin(1+) is an organic cation that is the conjugate acid of pikromycin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a pikromycin. | -2.4645953 4.3410063 -5.634409 0.5555056 -4.004757 -9.615351 -3.5607548 0.6440203 6.035136 9.334555 3.9960296 -4.444179 -6.9024487 15.9454775 4.423263 -1.9367449 10.7805195 -3.87294 -24.270197 7.299815 -6.4752197 -18.263254 -10.206579 1.8411508 -6.5395546 2.8038507 -2.3303654 11.374101 1.9033475 -11.743305 4.1129146 -5... |
21,171 | (S)-canadine is the (S)-enantiomer of canadine. It has a role as a plant metabolite. It derives from a (S)-nandinine. It is an enantiomer of a (R)-canadine. | -0.099620596 4.881318 -2.686843 -0.8296892 -1.50814 -7.338818 -9.517887 -1.2869723 -0.54071814 1.0989784 8.559947 -8.574889 -1.334815 16.157024 5.5517297 2.2099998 6.960569 2.2905004 -9.058434 8.478888 -2.6217093 -1.5785328 -4.409053 -5.7160788 -1.7894775 0.120560646 -3.706411 13.700922 -0.7604914 -0.10700157 5.233157 ... |
118,797,944 | N-tetracosanoyl-14-methylhexadecasphinganine is a dihydroceramide obtained by formal condensation of the carboxy group of tetracosanoic acid with the amino group of 14-methylhexadecasphinganine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a dihy... | 3.6794772 6.3725557 3.8273246 -15.880767 3.4506617 -9.6691475 -4.6601286 10.795668 -10.960813 5.490194 9.564619 -17.810593 1.2139505 -5.9794636 -4.24825 -7.8387003 -5.1784596 7.9842143 -16.119316 -0.96186686 -12.603233 -7.9140553 -0.8479982 -24.634356 -4.442418 14.760129 2.1028576 14.534924 -10.769155 -10.263078 3.2106... |
25,755,602 | 5(S),8(R)-DiHODE is a dihydroxy monocarboxylic acid that is the (5S,8R)-dihydroxy derivative of linoleic acid. It is an octadecanoid and a dihydroxy monocarboxylic acid. It derives from a linoleic acid. It is a conjugate acid of a 5(S),8(R)-DiHODE(1-). | 2.1569738 6.9432054 -0.060629196 -5.9697213 -0.759912 -5.679071 -3.6110973 3.6355414 -6.491161 4.446825 6.13723 -8.258347 1.330325 0.7990792 0.22768839 -3.3822875 2.028636 2.8986075 -9.6135435 2.6750855 -4.1623054 -4.078838 -0.4722786 -9.790222 -4.075347 5.1749597 2.8317084 8.784389 -5.293827 -6.0266256 -0.2328707 -4.1... |
5,921 | N-nitrosodiethylamine is a nitrosamine that is N-ethylethanamine substituted by a nitroso group at the N-atom. It has a role as a mutagen, a hepatotoxic agent and a carcinogenic agent. | 0.42034626 0.23206851 -1.5081067 -0.1018641 0.28961486 0.7782716 -1.1339247 0.43378037 -4.300522 3.7272582 2.5370648 -2.8449152 1.3184626 -0.496925 0.39641237 -2.021313 0.36550775 -0.9989389 -3.508387 1.1895523 -1.4359894 -1.1845423 -0.57598007 -1.4985086 -0.74304557 1.0109313 -0.95695066 0.89606625 -0.63713753 -4.1599... |
86,289,489 | Oryzalexin D is a tricyclic diterpenoid that is ent-sandaracopimaradiene bearing two additional hydroxy substituents at the 3alpha- and 7beta-positions. It has a role as a plant metabolite. | 5.4382124 5.018475 -1.0315075 -2.0110164 -4.4992056 -2.1883402 -4.8569016 -0.23597945 1.5429425 8.128644 6.915572 -5.7424774 -1.3635159 11.751068 3.410335 0.16852778 13.386534 -2.842949 -8.460751 4.5514956 -3.4703436 -9.434291 -6.0789423 -0.26561677 -8.519191 2.005546 0.39641637 12.777075 -0.5612347 -5.228559 1.2760782... |
6,927,056 | (S)-nefopam(1+) is an organic cation resulting from the protonation of the tertiary amino group of (S)-nefopam. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-nefopam. It is an enantiomer of a (R)-nefopam(1+). | 2.3036292 6.679919 -1.2410429 -1.8714528 0.18705456 -4.6345696 -9.005936 0.69849616 -4.8162394 2.7800221 5.1115437 -2.5036223 -0.19463393 6.8922014 3.5976038 0.660296 3.9541698 1.6938332 -3.591541 4.3854938 -3.6871011 1.0655501 -3.1717882 -5.412725 0.034535058 -0.96860373 -2.427122 7.7473717 -1.1049491 -1.9912715 0.866... |
40,632 | Pirfenidone is a pyridone that is 2-pyridone substituted at positions 1 and 5 by phenyl and methyl groups respectively. An anti-inflammatory drug used for the treatment of idiopathic pulmonary fibrosis. It has a role as a non-narcotic analgesic, a non-steroidal anti-inflammatory drug and an antipyretic. | -1.1813269 4.455321 -2.7898934 -2.2110233 0.47852996 -4.1647677 -5.686205 3.5478897 -2.0699294 1.7677889 3.3065221 -4.2044024 1.1505393 6.267005 1.4710518 -2.2699797 2.3351371 0.933117 -5.729264 3.0071087 -2.724446 0.40998015 -0.2592442 -3.5542612 0.88839567 -2.0449142 -0.5528898 4.422084 -2.0096393 -4.261222 -1.043688... |
54,671,998 | Cordysinin C is a member of the class of beta-carbolines that is beta-carboline substituted by a 1-hydroxyethyl group at position 1 (the R enantiomer). It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite. It is a member of beta-carbolines and a secondary alcohol. It derives... | -2.170509 5.272921 -2.4875414 -1.2825704 0.32326746 -5.117255 -5.318821 2.3629017 -2.2695475 0.7735143 3.1995878 -5.049592 0.58850753 7.869194 3.1892512 -1.4231505 1.2577137 0.6084142 -7.9801197 3.7041214 -5.3746767 -0.83086675 -0.42471263 -4.016422 -1.5731069 -1.299926 -0.88765514 5.195449 -1.5809233 -2.687344 -0.9397... |
6,450,826 | Pethoxamide is a monocarboxylic acid amide that is acetamide substituted by a chloro group at position 2 and a 2-ethoxyethyl and a 2-methyl-1-phenylprop-1-en-1-yl at the nitrogen atom. It is an agrochemical used as a herbicide. It has a role as a xenobiotic, an environmental contaminant, an agrochemical and a herbicide... | -0.06780648 4.4730287 -1.8170011 -2.5906117 -1.0805483 -2.381952 -3.1329775 1.551022 -5.5542555 3.7734487 6.1549783 -2.725108 1.5051974 -0.025518717 2.0789366 -3.1509633 1.1074736 -0.4744837 -6.673171 3.2525563 -3.967379 -1.8159736 -1.5120184 -5.9962296 -2.267972 1.2394729 -1.2840211 7.018168 -0.8001704 -6.880493 -2.43... |
44,176,411 | SNIR1(1-) is an anionic unsymmetrical C5 cyanine dye having differentially substituted indoleinine groups at each end. It has a role as a fluorochrome. It is a cyanine dye, an indolium ion and an organosulfonate oxoanion. | 4.1374846 7.126609 -3.8578146 -7.298799 0.5169644 -13.467585 -12.663778 9.021887 -7.1919823 9.502745 23.026918 -16.744915 1.5274085 17.334106 12.633847 -13.757577 10.818673 2.35332 -21.065714 7.6797113 -9.944262 -12.102403 -3.1404734 -8.904422 -0.14104852 -0.5997325 3.9077551 15.7742 -11.751742 -14.851727 -4.4838624 -4... |
700,653 | N-acetyl-L-tryptophan is a N-acetyl-L-amino acid that is the N-acetyl derivative of L-tryptophan. It has a role as a metabolite. It is a L-tryptophan derivative and a N-acetyl-L-amino acid. It is a conjugate acid of a N-acetyl-L-tryptophanate. It is an enantiomer of a N-acetyl-D-tryptophan. | -3.1035073 3.717394 -0.9846054 -2.5287633 0.34732452 -6.7763367 -2.4283888 1.903053 -2.5139365 0.74604166 3.0259848 -3.3871498 1.5232303 2.9250214 2.576227 -1.7674873 1.689379 0.7169478 -6.8687005 4.3644643 -4.112994 -3.2201614 -1.1378578 -4.61951 -0.7383645 -1.0519933 1.1649789 4.2931743 -2.3006728 -4.135162 -1.747195... |
131,379 | Cercosporamide is a member of the class of dibenzofurans that is a potent broad spectrum antifungal agent isolated from the fungus Cercosporidium henningsii. It has a role as an antifungal agent, a phytotoxin, a fungal metabolite and an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of dibenz... | -1.3822409 3.3826585 -4.851967 -4.166217 -2.9456704 -8.353167 -3.9901693 2.4942253 1.4152491 2.5366926 6.3992248 -9.347786 1.1673386 8.249819 4.9580717 -2.6000917 6.9070587 -0.8676802 -13.931747 2.647387 -0.8861244 -10.235177 -2.1429107 -3.1710036 0.9995272 -1.6396877 0.4148508 9.44129 -2.4852543 -5.715419 -0.12639709 ... |
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