CIDs int64 1 147M | ChEBI descriptions stringlengths 88 1.46k | Mol2Vec Embedding stringlengths 3k 3.61k |
|---|---|---|
413,589 | 4-oxoproline is the 4-isomer of oxoproline. It has a role as a metabolite. It is a conjugate acid of a 4-oxoprolinate. It is a tautomer of a 4-oxoproline zwitterion. | 0.8302728 2.7690613 -1.9794002 0.1826533 -2.3306742 -2.7387903 -0.71738726 -0.3899364 0.4264627 0.60077554 -0.32174492 -0.81920695 -0.8383803 1.4706631 -1.0887203 0.6705335 2.3933036 1.2520298 -1.734726 2.4811447 -2.5640326 -1.7537416 -1.781298 -2.0737042 -1.5521766 0.65788627 -0.02926758 2.0949922 -1.1801455 0.1583948... |
107,782 | Betamethasone phosphate is a steroid phosphate that is the 21-O-phospho derivative of betamethasone. It has a role as an anti-inflammatory agent and an immunosuppressive agent. It is a steroid phosphate, an 11beta-hydroxy steroid, a fluorinated steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(1),Delt... | 3.9014914 10.184422 -2.9376369 -0.61924577 -4.1700306 -10.833637 -4.3223925 0.3055313 4.948502 11.537453 10.2624855 -7.359308 -3.6270537 12.586635 4.1934953 0.58266824 14.170944 -2.8128974 -16.891647 8.998959 -8.33941 -16.584007 -10.022529 2.263675 -9.347388 2.1177442 -0.9033159 12.993943 0.04210283 -8.949338 -2.219394... |
122,797 | 4'-demethylepipodophyllotoxin is an organic heterotetracyclic compound that is the 9- epimer of 4'-demethylpodophyllotoxin. It has a role as an antineoplastic agent. It is a furonaphthodioxole, an organic heterotetracyclic compound and a member of phenols. | -5.116227 2.890851 -2.8783917 0.3544864 -1.0908393 -9.25473 -7.4560204 -0.9636148 2.0142882 3.150555 8.477972 -10.164137 -1.2180799 15.957369 7.656751 2.9671633 7.116402 0.63551915 -15.880864 8.763157 -1.5642335 -7.9126196 -3.0342054 -6.1198435 -2.923881 1.4658852 -2.8326626 13.885435 1.2812097 -1.700041 6.3784957 -4.7... |
70,698,056 | 3-hydroxy-24,25,26,27-tetranortirucall-7-ene-23(21)-lactone is a tetracyclic triterpenoid found in Dysoxylum lenticellatum. It has a role as a metabolite and a plant metabolite. It is a tetracyclic triterpenoid and a butan-4-olide. | 6.8474946 4.411478 -2.2703106 -2.3094718 -4.8117113 -3.9082575 -7.085848 -0.8037261 4.067468 9.479435 8.965014 -7.943698 -3.6809611 14.710463 4.0876036 0.7495744 15.620472 -2.5167384 -10.108636 6.016188 -4.7848 -13.603027 -10.314744 1.2502007 -10.281892 3.0932307 -1.3506658 17.626854 0.3886652 -7.9034834 4.01015 2.4658... |
3,902 | Letrozole is a member of triazoles and a nitrile. It has a role as an antineoplastic agent and an EC 1.14.14.14 (aromatase) inhibitor. | -2.5322576 6.42235 -2.1313903 -2.6676254 3.5723717 -6.6379437 -12.9460335 1.9983165 -4.0203776 2.8426998 5.0710526 -6.11891 2.5729256 6.5774665 0.7838516 -2.166994 2.6114688 3.6515822 -12.56953 4.317913 -2.2446222 2.1582098 -2.7012796 -7.569922 -1.1528363 -0.73860294 -2.7913353 7.115185 -1.7885065 -7.2217627 1.94505 -0... |
6,364,602 | Carbocyanin DBTC is an organic bromide salt and a cyanine dye. It has a role as a fluorochrome. It contains a carbocyanin DBTC(1+). | 3.4742851 11.383483 -5.126266 -3.7866623 2.5337105 -7.316732 -14.850837 3.7273643 -11.635441 6.668279 12.741671 -9.541274 4.1899204 15.840863 8.045958 -6.1489916 6.175524 4.440497 -12.481561 5.4979277 -4.338814 -1.2224922 0.3852109 -8.594611 0.1783477 -0.70780915 -2.5858593 11.667624 -4.074912 -10.089324 -2.866777 -2.0... |
6,443,760 | 2-methylcrotonoyl-CoA is a 2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a but-2-enoyl-CoA and a tiglic acid. It is a conjugate acid of a 2-methylcrotonoyl-CoA(4-). | 5.1362686 19.857466 2.9632342 -5.3918085 4.5961514 -25.828964 -3.339218 13.063827 6.3922586 13.566167 15.545892 -13.039132 0.18015969 9.545184 6.5790863 -7.72169 8.650533 -2.3053555 -32.739094 15.179155 -17.604763 -16.997856 -19.93376 -15.1352 -17.114933 4.242428 5.5803227 18.600327 -6.7750034 -13.572334 -0.6785373 0.6... |
909,780 | (S)-imazaquin is a 2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]quinoline-3-carboxylic acid that has S-configuration. It is a conjugate acid of a (S)-imazaquin(1-). It is an enantiomer of a (R)-imazaquin. | -1.772295 5.796765 -4.409134 -3.637962 -2.5642014 -3.6336856 -6.4171834 2.9285839 -0.6003069 1.2761283 4.1115556 -7.1881356 1.5836619 8.97705 2.8540773 -2.9819095 2.7128491 1.2382764 -10.235607 3.2285843 -4.190961 -4.460332 0.073076054 -4.2184777 -3.2783906 -1.9501619 -2.1315079 5.9429526 -2.7336636 -7.1344852 0.304113... |
70,679,239 | Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is a linear amino hexasaccharide comprised of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues linked sequentiall... | -8.149288 16.925291 10.187813 -2.2853775 1.6044977 -49.62611 6.1971397 -0.8878658 29.713549 11.874722 -0.23561928 -12.368496 -23.433413 13.937081 12.902938 -8.049961 13.23925 -22.971916 -58.42971 28.427324 -14.474241 -37.886116 -28.85485 -13.030562 -21.381315 4.8976426 7.841718 15.762168 3.5299556 -15.477922 6.528973 -... |
123,976 | (25R)-cholest-5-ene-3beta,26-diol is a 26-hydroxycholesterol in which the 25-position has R-configuration. It has a role as an apoptosis inducer, a neuroprotective agent, a human metabolite and a mouse metabolite. It derives from a cholesterol. | 6.2188134 5.340049 -1.4468179 -5.4610734 -4.2873025 -8.215116 -6.4241333 -0.10106373 0.899508 10.05374 6.493673 -8.93461 -1.8369017 11.155339 2.2126272 1.0723367 7.8073387 -3.648384 -9.756248 6.9809546 -10.238899 -9.015962 -10.617891 -3.8670135 -10.376072 4.0489492 1.6553108 17.647467 -2.022175 -7.152382 1.8585681 1.77... |
25,202,155 | (S)-5'-oxoaverantin is a hydroxyanthraquinone that is 1,3,6,8-tetrahydroxy-9,10-anthraquinone bearing a 1-hydroxy-5-oxohexyl substituent at position 2 (the S-enantiomer). It has a role as a metabolite. It is a polyketide, a polyphenol, a tetrahydroxyanthraquinone and a methyl ketone. It is a conjugate acid of a (S)-5'-... | -2.823967 3.6994908 -3.168129 -5.517253 -2.0283945 -7.806498 -3.3112159 3.659687 -0.3081685 0.9324427 8.335958 -10.421993 1.3997842 10.018142 6.030344 -0.9120772 5.713614 2.1861143 -13.927427 2.9836705 -3.4190466 -10.080461 1.032391 -7.7213073 1.5738373 0.06965789 1.1171303 10.83776 -4.144239 -4.933623 -1.4281986 -2.20... |
440,936 | Hydroquinone O-beta-D-glucopyranoside is a monosaccharide derivative that is hydroquinone attached to a beta-D-glucopyranosyl residue at position 4 via a glycosidic linkage. It has a role as a plant metabolite and an Escherichia coli metabolite. It is a beta-D-glucoside and a monosaccharide derivative. It derives from ... | -1.8555938 4.899645 1.9190922 -1.603461 1.5924788 -12.161521 -1.5818193 1.0393449 3.3713107 1.9146146 1.8258108 -4.913516 -3.3109896 6.621079 4.336174 -1.2470949 2.9337218 -3.1798873 -14.20711 6.4180326 -3.9301696 -7.5394 -4.0470448 -5.577389 -3.032928 0.5991801 0.18567204 4.6655493 -0.25177836 -3.052601 0.5590939 -0.5... |
527,024 | N-methylfentanyl is the monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of 1-methyl-N-phenylpiperidin-4-amine with propanoic acid. It is a member of piperidines and a monocarboxylic acid amide. | 2.2123017 4.6385093 -1.7304469 -3.391113 -0.1496829 -3.4206686 -5.3536534 2.0876908 -6.5134096 3.7871768 4.273644 -4.2137246 -0.7296514 4.7000303 1.0802213 -1.9274802 4.1683745 0.5303094 -3.4261687 4.684572 -4.756852 0.5282494 -3.1744132 -4.5101776 -0.73649794 -0.29485744 -0.48023218 6.6556597 -0.6476326 -5.521205 -0.0... |
25,202,133 | N,N-dihydroxy-L-valine is an N,N-dihydroxy amino acid that is derived from L-valine. It is a N,N-dihydroxy-alpha-amino acid and a L-valine derivative. It is a conjugate acid of a N,N-dihydroxy-L-valinate. | -1.1559095 1.2200578 -1.1141675 -1.4125502 -2.289693 -3.3900993 1.4705937 0.07932148 -2.8709588 1.5796796 1.4270366 -3.969388 0.7482592 0.2135611 0.51409006 -0.7438946 -0.3711927 -1.3357135 -4.5342193 2.2025287 -4.2250314 -2.7972906 -0.99098426 -3.3066194 -1.9384909 1.721461 0.00081232935 2.9550238 0.06005177 -3.366286... |
86,290,201 | 12-PAHSA(1-) is a long-chain fatty acid anion that is the conjugate base of 12-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a conjugate base of a 12-PAHSA. | 4.0101423 5.1618643 3.1594594 -11.951389 2.758202 -7.718401 -4.025573 9.572282 -8.933544 4.8189063 8.249745 -13.881218 1.7987915 -6.279837 -4.249882 -7.8830433 -3.077132 8.3447895 -12.106249 -1.6622385 -9.5478945 -5.501385 0.6907559 -20.629883 -2.7785738 12.232261 1.1102016 12.676321 -9.31079 -9.008888 0.52122235 -8.92... |
151,410 | Lys-Phe is a dipeptide formed from L-lysine and L-phenylalanine residues. It has a role as a metabolite. It derives from a L-lysine and a L-phenylalanine. | -1.0294826 4.6043296 -0.834879 -5.764611 2.0602274 -7.7809277 -3.4313285 4.6063843 -5.162676 1.6926925 3.6394527 -6.713694 -0.10750663 -0.37827662 -1.2821082 -2.9454782 -1.1372789 0.42538214 -8.02109 3.4432676 -6.4314775 -3.46031 -2.622587 -7.092444 -0.8204421 2.2865672 0.709635 3.4127874 -3.2910945 -5.6946464 -0.52214... |
129,626,660 | 8,9-epoxy-20-hydroxy-(5Z,11Z,14Z)-icosatrienoate is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 8,9-epoxy-20-hydroxy-(5Z,11Z,14Z)-icosatrienoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, a hydroxy fatty acid anion,... | 3.2078722 6.2569194 3.0665576 -5.0437026 -1.7757826 -6.6237307 -3.8537886 2.9035108 -5.5154786 7.6227098 8.790904 -5.7663507 1.6201524 0.90401524 1.3167037 -5.053154 3.4949234 4.569167 -11.197567 2.6720269 -2.6624835 -4.037354 -3.5349736 -9.775536 -5.022623 7.17199 2.2854235 11.3963 -3.2252614 -6.3082333 -0.50025827 -6... |
8,730 | D-thyroxine is the D-enantiomer of thyroxine. It is a thyroxine and a D-tyrosine derivative. It is an enantiomer of a L-thyroxine. | -2.221319 1.0344024 0.0015745461 -11.084103 -0.5273733 -9.455402 -0.9792669 5.42803 -2.8872304 -1.2526946 7.2092533 -10.259909 -0.58141327 8.980473 5.425675 -3.0822906 2.330504 -0.4461536 -14.236828 10.010612 -8.188398 -10.466751 -6.0019946 -7.572795 2.8176134 2.2593517 -0.2484255 5.0315924 -1.5800558 -2.3065488 2.9470... |
442,408 | Deoxynivalenol is a trichothecene mycotoxin produced by Fusarium to which wheat, barley, maize (corn) and their products are susceptible to contamination. It has a role as a mycotoxin. It is a trichothecene, a cyclic ketone, a secondary alpha-hydroxy ketone, a primary alcohol, an enone and a triol. | 2.4014492 4.028522 -0.06317371 -2.0964603 -4.5723543 -5.453053 -3.328638 -0.35603148 6.2454343 4.523183 3.3227906 -3.4300768 -2.60726 8.431587 1.7158717 -0.6226462 8.248272 -2.0716383 -11.862006 4.38711 -0.3158204 -11.177668 -7.8939757 0.7783726 -4.9798064 0.8513112 -0.2729471 7.0918856 0.9994043 -5.542023 2.7978008 -1... |
46,931,115 | 3-(dioxido-lambda(5)-azanylidene)propanoate(2-) is dianion of 3-aci-nitropropanoic acid arising from deprotonation of carboxy and nitro groups; major species at pH 7.3. It is a conjugate base of a 3-aci-nitropropanoic acid. | 2.35191 2.9956667 1.3786075 -1.8897647 -1.7638043 -3.0626194 -1.3164802 1.6077753 -0.687638 2.4510047 4.046149 -1.3245189 0.68280363 -0.8328051 0.02436763 -2.223143 -1.0902348 -0.19102028 -1.6926793 1.6655912 -3.1686366 -2.7688265 -1.9797205 -2.6349697 -2.469084 0.8847163 0.7309508 1.7798755 -0.9373584 -2.626812 -2.826... |
9,548,778 | Bacteriochlorin is a tetrapyrrole fundamental parent that consists of two pyrrole and two reduced pyrrole units connected by methine linkages, where the two reduced pyrroles are located diagonally opposite one another. It is a tetrapyrrole fundamental parent and a member of bacteriochlorins. | 1.124145 9.783926 -5.3436794 -0.5762755 1.9863969 -4.1105857 -10.004795 1.9490035 -3.7052255 3.2534997 6.324074 -8.46503 2.179143 18.472218 4.069572 -0.7438372 4.686992 2.606053 -10.179844 6.8196726 -8.178451 -1.4266478 -0.054824293 -5.415009 -2.295917 1.7794251 -3.711988 8.427968 -1.256487 -2.4578779 -1.1952732 0.3213... |
3,637,398 | Flufenamate is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of flufenamic acid. It has a role as an antipyretic, a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a monocarboxylic acid anion and an aromatic amino-acid anion. It derives from a dipheny... | -2.3365834 6.0608597 -1.8382756 -2.6010375 2.1362684 -5.663531 -8.62929 1.6800077 -4.8562984 3.579449 6.356888 -2.5146213 -0.69632137 5.640365 0.74973637 -0.5449009 4.753402 -1.3924613 -7.738444 5.2921276 -9.400179 -1.2665911 2.1102781 -6.979954 -1.1947669 -1.2827966 1.1782013 4.7711225 0.7817353 -3.8846722 -3.859992 -... |
54,674,038 | 4-(21-amino-4,9,12-trioxo-16,19-dioxa-5,8,13-triazahenicos-1-yloxy)-malachite green cation is an iminium ion consisting of malachite green cation, substituted at the para position of the otherwise unsubstituted phenyl group with a diethylene glycol diamine linker, the terminal amino group of which may form part of a fl... | -0.080424726 14.027324 -6.4508905 -10.80322 8.288573 -9.550459 -12.792381 10.653391 -12.698417 14.391469 12.268909 -12.437166 0.8629177 4.723136 9.585456 -10.626255 2.9835167 1.5350906 -22.256723 7.349238 -14.43765 -13.641123 -5.658658 -17.319029 0.028261885 8.174239 1.8828518 15.86187 -5.649921 -19.863222 -1.3349367 -... |
70,678,717 | Alpha-D-GlcNAc6S-(1->4)-D-GlcA is a carbohydrate acid derivative that consists of D-glucuronic acid having a 6-O-sulfo-N-acetyl-alpha-D-glucosaminyl residue attached at position 4. An intermediate glycan in the degradation of heparan sulfate. It has a role as a mouse metabolite. It is an amino disaccharide, a carbohydr... | -3.4889073 5.7947135 1.2103342 -0.028395504 -0.025799733 -21.543728 2.501317 0.41739804 10.899708 4.292178 0.8833058 -5.570961 -8.43528 4.517668 5.367074 -3.436206 3.3570728 -7.744393 -21.844332 10.988743 -7.4587183 -14.193144 -9.240984 -5.8520374 -6.8693037 1.2208042 2.2201827 6.099129 -1.1979047 -5.0252323 0.26676315... |
70,679,233 | Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino heptasaccharide comprised of a hexasaccharide chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, and two N-acetyl-beta-D-gl... | -8.511854 20.248806 11.989551 -1.9656353 2.3321695 -57.629246 6.9125786 -1.0710322 34.836872 13.012425 -0.8703263 -14.390006 -27.089584 17.046118 14.90256 -8.860845 15.137733 -25.836422 -68.28205 32.83739 -16.55917 -43.810493 -32.973995 -15.075236 -25.77542 6.272456 8.509804 17.874657 4.337674 -17.97823 7.002527 -5.787... |
25,271,693 | (S)-orciprenaline is a 5-[1-hydroxy-2-(isopropanylamino)ethyl]benzene-1,3-diol that is the (S)-enantiomer of orciprenaline. It is a conjugate base of a (S)-orciprenaline(1+). It is an enantiomer of a (R)-orciprenaline. | -1.866668 2.1785557 -0.2400589 -4.342527 -0.11147457 -4.2876 -2.6462908 1.2148243 -3.6600516 0.27960694 6.0849123 -6.7396154 1.0019373 4.6735716 3.8275273 0.3033917 0.28398234 -1.1364946 -7.763738 2.952796 -4.375737 -5.059082 0.14044674 -4.760987 -0.68183434 1.3242304 0.987653 5.38803 -2.5253007 -2.5643542 0.86688465 -... |
119,058,157 | (2E,5Z)-octadienoyl-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 (2E,5Z)-octadienoic acid It is a medium-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (2E,5Z)-octadienoyl-CoA(4-). | 6.7939734 22.57808 4.4386053 -6.72923 5.856909 -25.521088 -5.0038667 13.416036 2.583966 14.721488 19.66539 -14.254419 1.1098387 10.380276 7.318832 -8.400663 9.865761 0.08642332 -35.450348 15.997802 -18.362211 -16.955755 -18.035122 -16.35078 -18.095917 6.8569117 5.1126065 19.971329 -7.5611534 -15.067854 0.049333505 -0.6... |
86,289,707 | Ascr#36 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (19R)-19-hydroxyicosanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monoca... | 1.5227238 3.8232749 0.87962836 -7.311503 0.6978961 -9.453931 -1.2848109 5.775082 -1.0557578 3.6328049 3.2216382 -9.453425 -2.8124332 1.0084844 -0.9089175 -2.40309 0.3936484 1.9706643 -16.309322 3.2240534 -8.017575 -9.097088 -3.2648675 -13.514598 -5.255203 8.125628 0.63066286 11.542222 -4.306833 -6.0078907 2.177723 -4.7... |
2,481 | Butalbital is a member of the class of barbiturates that is barbituric acid in which the hydrogens at position 5 are substituted by an allyl group and an isobutyl group. Frequently combined with other medicines, such as aspirin, paracetamol and codeine, it is used for treatment of pain and headache. It has a role as a ... | -0.9987921 3.8688827 -3.4909508 -1.099864 -5.1506467 0.296101 -1.5785711 1.3239628 1.0676967 0.8897364 0.52156895 -3.236034 2.3066049 5.6279025 -1.3647898 -1.0078833 3.6285264 1.2033818 -5.501013 0.44997704 -2.5636005 -3.0559094 -1.2210052 -1.588838 -3.5640118 -2.904329 -0.63051176 4.313453 -2.2500992 -3.6021986 -0.775... |
54,671,804 | Mitchellene D is a sesquiterpenoid isolated from the leaves of Eremophila mitchellii. It has a role as a plant metabolite. It is a sesquiterpenoid, a dicarboxylic acid, a carbobicyclic compound and a member of octahydronaphthalenes. | 1.6656201 3.86606 -3.344937 -1.9658997 -3.6224804 -5.585872 -3.7591624 0.28475738 0.025520116 3.8992667 1.0157795 -4.0048866 -1.2397848 6.236798 0.36397547 1.0576892 3.8863254 -1.3266486 -6.5763993 6.46506 -5.891868 -6.638318 -5.3821044 -3.8856425 -4.105463 1.2580855 0.4336658 7.6909013 -0.78883606 -3.8593326 1.16143 -... |
53,262,350 | (2R)-2-{(1R)-1-hydroxy-12-[(1R,2S)-2-{14-[(1R,2S)-2-icosylcyclopropyl]tetradecyl}cyclopropyl]dodecyl}hexacosanoic acid is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing two cyclopropyl rings at position 3. | 9.79154 10.950858 4.024577 -21.714766 10.058441 -12.102135 -9.054068 20.991102 -19.375402 11.832786 14.933589 -34.900265 0.07478085 -9.828908 -8.639598 -10.012842 -8.387883 19.634878 -28.916882 -4.214615 -20.135508 -13.844664 -3.0682137 -46.55516 -8.742144 35.828224 1.2299733 30.66881 -18.363468 -17.05559 6.276403 -16.... |
49,792,004 | CDP-4-dehydro-6-deoxy-D-glucose(2-) is dianion of CDP-4-dehydro-6-deoxy-D-glucose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a CDP-4-dehydro-6-deoxy-D-glucose. | 2.1658595 13.626336 0.36486396 0.5149383 2.4603925 -20.17365 -0.9917066 6.9431224 11.346009 5.5393963 5.5972605 -8.296949 -7.5493994 12.928483 2.6863775 -4.422872 4.581982 -2.5200956 -24.365105 10.1896925 -9.932913 -14.225589 -11.591569 -3.2530477 -10.940465 2.5867429 -1.9506191 8.491998 -1.3206265 -9.022681 0.09278808... |
70,698,049 | Rel-2alpha,3alpha,23-trihydroxy-19-oxo-18,19-seco-urs-11,13(18)-dien-28-oic acid is a tetracyclic triterpenoid of the 8,19-seco-ursane-type skeleton isolated from the leaves of Rosa laevigata. It has a role as an anti-inflammatory agent and a plant metabolite. It is a methyl ketone, a tetracyclic triterpenoid, a triol ... | 4.3511424 4.8969173 -0.25298947 -5.021032 -7.655599 -7.4224358 -2.5319402 0.21641916 3.6635022 10.806202 9.127146 -10.233864 -2.6248577 10.111466 5.408327 -1.4473114 12.962175 -4.5267587 -14.555418 5.9296966 -5.6428967 -17.56034 -9.367053 -0.82065207 -8.787104 3.7720125 0.57863176 16.281372 -1.7145786 -10.086045 1.8442... |
92,042,762 | 3-[(2-aminoethyl)sulfanyl]-6-ethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is a beta-lactam that is 7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid carring additional (2-aminoethyl)sulfanyl and ethyl substituents at positions 3 and 6 respectively. An intermediate in the biosynthesis of carbapenem. It has ... | 0.1939259 3.266181 -1.9438925 0.77278507 0.2794661 -6.1015873 -3.1825387 0.5574056 -1.1588699 3.940079 1.0204372 -3.9507017 -1.5856502 1.8120685 -1.7394707 0.23006263 2.9996448 0.48012587 -5.7515697 4.4954476 -3.3602126 -2.9207602 -4.5936055 -4.6885552 -1.2661563 2.839309 0.6949685 5.509472 -2.223754 -3.394729 -0.55851... |
122,164,862 | Alpha-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol is a polyprenyl phospho oligosaccharide that consists of an alpha-D-Gal-(1->3)-alpha-D-GlcNAc moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of an alpha-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,oct... | 0.8973 16.221043 -1.5616584 -21.55678 -8.302798 -26.091501 -4.7939653 13.287867 2.4895031 23.713034 17.360836 -17.142569 8.084736 13.965567 13.733645 -19.922974 16.764858 -4.3295784 -51.630478 -3.024703 -4.7922525 -26.785341 -21.893263 -27.44907 -19.108791 -0.8040768 9.34957 46.26099 -12.224782 -21.533813 -2.5284507 -1... |
4,497 | Nimodipine is a dihydropyridine that is 1,4-dihydropyridine which is substituted by methyl groups at positions 2 and 6, a (2-methoxyethoxy)carbonyl group at position 3, a m-nitrophenyl group at position 4, and an isopropoxycarbonyl group at position 5. An L-type calcium channel blocker, it acts particularly on cerebral... | 2.3159773 10.611612 -2.6680226 -5.4766326 -2.716574 -6.906137 -7.9542747 1.6910479 0.34656513 0.5776574 8.2734995 -7.8122663 3.006242 7.8850636 0.5820647 -1.7886816 2.183742 1.208057 -11.313162 5.680794 -4.5533676 -3.9699671 0.2505073 -7.8655443 -5.5767155 -3.3068223 -1.3115191 10.552349 -5.256131 -6.47381 -0.1909703 -... |
3,036,289 | U50488 is a monocarboxylic acid amide obtained by formal condensation between the carboxy group of 3,4-dichlorophenylacetic acid and the secondary amino group of (1R,2R)-N-methyl-2-(pyrrolidin-1-yl)cyclohexanamine It has a role as a kappa-opioid receptor agonist, a diuretic, an analgesic, an antitussive and a calcium c... | 3.9267552 6.1341805 -3.6245227 -3.4934552 -0.26205832 -1.5984262 -8.106384 2.0209632 -5.367708 2.269589 6.236967 -5.7910953 -1.9612374 6.282742 0.3050223 1.6863604 6.9341006 0.5122398 -6.744281 6.0470324 -6.9070106 -1.006591 -5.4148417 -5.7243166 -1.3654232 1.9819506 -0.23449141 10.499538 0.33737326 -4.811442 0.8186948... |
91,825,647 | 3,4,17-trihydroxy-9,10-seconandrost-1,3,5(10)-triene-9-one is a seco-androstane that is 9,10-secoandrostane which is substituted by hydroxy groups at position 3, 4 and 17 and an oxo group at position 9 and in which the A-ring is aromatic. It has a role as a bacterial metabolite. It is a seco-androstane, a cyclic ketone... | 2.7679992 4.3925138 -2.6840138 -2.719116 -1.1981051 -3.8634856 -3.9765527 1.5008707 1.2124795 4.1035647 6.416009 -7.707784 -0.13367787 11.738931 2.88117 -0.3460498 9.165857 -0.3186134 -10.197979 4.1492867 -4.0149765 -7.8252444 -3.0397182 -3.5643318 -3.0053403 2.0357199 0.8552602 12.5812235 -1.2291698 -4.1098204 0.20991... |
122,198,267 | 9-HETE(1-) is a HETE anion that is the conjugate base of 9-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 9-HETE. | 5.15024 8.346677 1.9233282 -6.3688145 -2.5554836 -5.75349 -6.2584634 3.0512838 -9.217099 7.119866 10.9202795 -6.0126038 4.507589 1.8736293 1.2446071 -4.8016453 4.5018463 5.2691054 -11.923184 2.6588962 -3.2261803 -3.8008947 -0.6994917 -9.635174 -5.616101 5.618105 4.3976326 11.418531 -5.332226 -6.7758636 -1.0799739 -5.69... |
257,428 | 2-[3-ethyl-5-(4-methoxyphenyl)-1H-pyrazol-4-yl]phenol is a pyrazole that is 1H-pyrazole bearing an ethyl group at position 3, a 2-hydroxyphenyl group at position 2, and a 4-methoxyphenyl group at position 5. It has a role as a metabolite. It is a member of phenols, a member of pyrazoles and a monomethoxybenzene. | -2.5047836 5.542261 -2.3218083 -3.3112645 1.4915634 -4.7649813 -7.3791027 2.1239948 -4.557846 1.1226156 5.880232 -6.5053177 2.9912934 11.246776 4.8787885 -2.2189577 2.7906477 2.0075324 -10.067114 4.7451363 -3.616067 -1.6916014 1.1245294 -6.72409 0.009811655 -1.2142854 -1.8995676 6.7991533 -2.9315574 -3.4555233 -0.39593... |
135,563,650 | 4-O-[di(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate(4-) is an organophosphate oxoanion obtained by deprotonation of the phosphate and diphosphate functions of 4-O-[di(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D... | 5.4047303 25.857681 2.3862808 -25.570724 -6.7533236 -33.665455 -5.284994 19.321611 3.9248118 27.37815 27.083563 -19.19247 6.6307654 11.733386 14.11274 -23.959087 14.726347 -4.028831 -58.806732 0.2884008 -14.149718 -34.353252 -26.775494 -32.189255 -25.303076 0.811501 10.884355 51.485706 -16.88797 -28.170412 -3.0435226 -... |
92,207,220 | L-O,2,3-trimethyltyrosine is a non-proteinogenic L-alpha-amino acid that is L-tyrosine in which the hydrogens at positions 2 and 3 as well as the phenolic hydrogen are replaced by methyl groups. It is an O,2,3-trimethyltyrosine, a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid. It is an enantiomer of ... | -0.8921839 2.638038 -2.3246017 -2.627303 -1.4908463 -2.8400986 -2.0284379 1.9262092 -1.0247054 -0.042056605 4.030726 -6.4747753 1.7243314 8.002375 1.4638128 -2.0712202 2.45077 -0.63970006 -8.722365 4.1331143 -2.5601134 -3.2747738 0.14722134 -4.6124268 -0.87008876 0.3381402 -0.57460666 5.3685756 -2.561603 -3.1117823 1.2... |
12,046 | 2-methylglutaric acid is an alpha,omega-dicarboxylic acid that is glutaric acid substituted at position 2 by a methyl group. It has a role as a mammalian metabolite. It derives from a glutaric acid. It is a conjugate acid of a 2-methylglutarate(2-). | -0.5914605 1.495509 -1.1635175 -2.45062 -1.8093146 -3.653536 0.6155523 1.9336215 -0.91665167 0.783059 0.402599 -4.0377316 -0.015466377 -0.52212596 -0.6156187 -1.5649633 0.52318615 -0.6333109 -3.3188686 1.9595838 -2.5673904 -2.9033928 -1.2981954 -3.5678349 -1.2448412 0.59490037 1.0442413 2.413733 -1.8802829 -2.9531894 -... |
138,756,152 | Alpha-C-GalCer is a neoglycosphingolipid that is a synthesized C-glycosyl analogue of myelin-derived galactosylceramide (Mye-GalCer). It is a C-glycosyl compound and a neoglycosphingolipid. | 4.3486714 11.300136 6.1248975 -17.0741 5.7244735 -19.029976 -5.2696614 13.872412 -8.378527 7.9986086 10.571423 -24.228327 -2.870709 -4.7260528 -3.2848592 -10.217614 -4.418668 8.791146 -29.287725 1.7670194 -16.423609 -15.320091 -4.170533 -32.641644 -8.417371 21.788868 2.8708904 19.036764 -12.455779 -15.122752 4.351606 -... |
44,584,621 | Scoparic acid A is a diterpenoid isolated from Scoparia dulcis and has been shown to exhibit inhibitory activity against beta-glucuronidase from bovine liver. It has a role as a metabolite and an EC 3.2.1.31 (beta-glucuronidase) inhibitor. It is a diterpenoid, a benzoate ester, a hydroxy monocarboxylic acid, a primary ... | 4.834825 8.715673 -2.1908157 -4.6448493 -4.7818294 -7.067067 -6.6944065 2.7680106 -1.8254207 9.251068 7.941415 -7.4256396 0.10976299 8.114313 2.7321532 -2.2438521 12.222752 -0.563585 -11.46093 3.3811307 -3.2856739 -8.373614 -7.162475 -5.2368507 -6.026233 1.2559135 0.92996097 16.072374 -2.1550255 -7.8549056 -0.25900432 ... |
504,670 | CFTRinh-172 is a thiazolidinone that is 2-thioxo-4-thiazolidinone which is substituted at position 3 by a (m--trifluoromethyl)phenyl group and at position 5 by a p-carboxybenzylidene group. It is an inhibitor of cystic fibrosis transmembrane conductance regulator, a membrane protein and chloride channel in vertebrates ... | -2.6935453 8.661424 -5.244611 -0.342743 0.77099 -6.424715 -9.541562 2.5327368 -5.066891 5.019098 9.022832 -7.41083 1.8724244 11.178277 0.95908487 -0.58238983 6.3781714 0.70849836 -11.05092 7.254733 -9.050435 0.3649448 1.7545055 -8.530021 -1.7324648 -2.603285 0.156035 6.8494487 -1.2718853 -5.7452984 -3.8902652 0.591675 ... |
19,649 | Streptomycin is a amino cyclitol glycoside that consists of streptidine having a disaccharyl moiety attached at the 4-position. The parent of the streptomycin class It has a role as an antimicrobial agent, an antimicrobial drug, an antibacterial drug, a protein synthesis inhibitor, a bacterial metabolite and an antifun... | -3.0574937 10.63897 -3.7447143 -0.8777617 1.0365323 -23.213024 -4.1580725 -1.1374911 6.342928 10.752333 1.9073184 -11.783546 -9.448209 4.620102 5.0610733 -4.5588217 8.87913 -11.74378 -33.02905 12.315185 -4.8359 -15.903201 -12.286282 -3.4612393 -10.561119 2.9663115 0.58797014 8.279421 -0.65353525 -11.775705 1.7417135 -0... |
6,454,626 | 2-naphthyl alpha-L-fucoside is an alpha-L-fucoside that is alpha-L-fucopyranose in which the anomeric hydroxy hydrogen is replaced by a 2-naphthyl group. It has a role as a chromogenic compound. It is an alpha-L-fucoside and a member of naphthalenes. It derives from a 2-naphthol. | -3.0643604 5.221186 0.45161095 -1.6430712 1.1577268 -11.891503 -3.4902508 1.2899767 1.7329135 2.4954295 2.4838495 -4.7461233 -3.6514192 7.738592 5.276847 -0.8358074 3.4768212 -2.76503 -14.611978 6.146229 -5.4511623 -6.756033 -2.4673061 -4.9905305 -2.415741 0.6479254 -1.6842495 5.7553744 -0.32442552 -4.6388936 0.1012848... |
54,675,850 | Salicylate is a monohydroxybenzoate that is the conjugate base of salicylic acid. It has a role as a plant metabolite. It is a conjugate base of a salicylic acid. | -1.1143558 3.04556 -1.3145297 -1.6278529 -0.45777625 -4.2540317 -3.0682545 2.1619754 -1.1288285 1.0645097 1.8304658 -2.696333 -0.12597682 1.9504596 1.6286471 -1.1879382 0.9540723 -0.115853 -3.8857963 2.0939817 -2.16186 -2.0096648 0.20903556 -3.6021802 0.17916828 -0.938201 -0.3559956 2.022025 -1.0932773 -2.928804 -1.354... |
5,344 | Sulfisoxazole is a sulfonamide antibacterial with an oxazole substituent. It has antibiotic activity against a wide range of gram-negative and gram-positive organisms. It has a role as an antibacterial drug and a drug allergen. It is a member of isoxazoles, a sulfonamide and a sulfonamide antibiotic. It derives from a ... | -0.67627037 4.119765 -4.3026133 -3.0132012 1.6464486 -4.26803 -5.4004064 4.2585516 -1.5307311 1.828395 5.805495 -6.40666 0.85615945 7.952727 3.7259147 -4.807104 1.9890387 -1.5427512 -9.580373 3.7711663 -5.000029 -2.4787507 -0.91529286 -3.7710173 -0.4046356 -0.8913187 -0.14453638 4.7510166 -4.116831 -4.332482 -0.6394958... |
70,678,745 | YM-47141 is a 18-membered cyclodepsipeptide isolated from the culture broth of Flexibacter. It exhibits potent inhibitory activity against human leukocyte elastase (EC 6.5.1.1.). It has a role as a metabolite, an EC 3.4.21.37 (leukocyte elastase) inhibitor and an antimicrobial agent. It is a cyclodepsipeptide and a mac... | -10.898076 11.848693 -11.451971 -6.299358 -5.936901 -18.173225 -6.575686 4.0077443 -5.6353774 5.0925136 2.6508763 -20.036173 -0.9848365 6.8286786 -3.532724 -6.9275317 3.0341773 0.33311534 -25.150902 6.5826626 -17.567547 -14.06405 -6.718114 -14.283715 -6.7773867 3.0495324 4.3524637 15.810453 -8.64924 -16.113789 -0.95707... |
13,895,607 | Verlotorin is a germacranolide isolated from Laurus nobilis L. It has a role as a metabolite. It is a germacranolide and a peroxol. | 5.1712494 8.551736 -3.9278424 -0.5073992 -3.6228402 -3.0513473 -6.2446795 -0.027785748 0.08715168 7.322047 3.0009599 -3.0971742 0.9786397 13.4858265 0.6966042 -0.26848233 9.957367 -1.7006896 -7.3265057 6.4413195 -3.963572 -5.0734067 -8.135866 -1.3924978 -5.3723526 0.4063052 0.75936437 11.431157 1.5121045 -1.0782181 0.8... |
104,770 | Chlorate is a monovalent inorganic anion obtained by deprotonation of chloric acid. It is a monovalent inorganic anion and a chlorine oxoanion. It is a conjugate base of a chloric acid. | 0.8127346 0.88388425 -0.08635414 0.24291784 -2.9425242 1.0260062 1.967239 0.7020651 0.09427127 0.73718697 1.8538661 0.064071275 0.96538997 -0.9450208 1.0304325 -1.8465083 -1.1990664 -1.2414036 -0.79509485 0.98593915 -2.2376902 -0.4305419 -1.355363 -0.51107144 -2.0914989 0.09918325 -0.8010204 0.24329339 0.37000054 -2.37... |
9,964 | 4-trifluoromethylaniline is a substituted aniline that is a benzene ring substituted with an amino group at position 1 and a trifluoromethyl group at position 4. It has a role as a metabolite. It is a substituted aniline and a member of (trifluoromethyl)benzenes. | -1.4654694 3.650783 -2.073832 0.33993506 2.8437092 -3.283852 -6.8472877 -0.22548395 -3.3037965 3.5976079 4.067451 -2.5826013 -0.7362333 5.022085 -1.0012965 0.8174241 3.9971933 -1.691861 -6.7293406 3.2738543 -6.395353 0.13398781 2.2452893 -3.5220745 -1.6528506 -0.715748 -0.123490326 2.9551816 1.2398318 -1.0613844 -2.325... |
10,461,942 | Beta-D-gentiobiosyl crocetin is a dicarboxylic acid monoester resulting from the formal condensation of one of the carboxylic acid groups of crocetin with the anomeric hydroxy group of beta-D-gentiobiose. It is a dicarboxylic acid monoester, a glycoside and a disaccharide derivative. It derives from a crocetin and a ge... | 5.413615 12.843375 5.8400774 -6.619876 -6.2016053 -27.131163 -7.241087 0.43877617 3.0092804 12.704505 12.961305 -9.6967125 2.253756 8.444655 8.939397 -9.573351 12.559955 -6.4128294 -33.164215 12.447191 -3.056567 -18.53695 -12.199999 -13.367714 -17.928797 1.1889886 12.378592 21.230005 -2.899634 -14.016805 -2.6264153 -0.... |
25,195,380 | Cob(I)alamin is a cobalamin in which the central cobalt atom has an oxidation state of +1. It has a role as a human metabolite, an Escherichia coli metabolite and a cofactor. It is a conjugate acid of a cob(I)alamin(1-). | 6.2051024 22.83475 -12.488928 -18.219612 -1.1547918 -21.138733 -18.613396 17.68863 1.7417274 19.690588 18.665607 -41.174664 -3.2015424 19.306692 3.791955 -22.95662 21.327164 -7.523666 -47.342552 7.343636 -8.104008 -28.211143 -19.6495 -11.912459 -14.836719 19.290941 2.5523796 30.850546 -10.167602 -32.84002 -0.06134388 -... |
11,196,935 | 5alpha-androst-1-ene-3,17-dione is a 3-oxo Delta(1)-steroid that is androst-1-ene substituted by oxo groups at positions 3 and 17. It has a role as a human urinary metabolite. It is a 17-oxo steroid, an androstanoid and a 3-oxo-Delta(1) steroid. | 5.430288 4.500071 -3.719439 -0.61698747 -3.764668 -4.8369007 -5.7881618 -1.3445715 2.214589 7.508689 6.242563 -4.488677 -1.4754448 10.742418 2.2619715 0.3882046 10.398529 -0.85505086 -7.8334312 5.461459 -5.616038 -7.688346 -7.0173616 1.1515743 -5.3913207 0.61957145 -0.6121853 12.379548 0.003192693 -5.029859 0.3249591 1... |
21,776,156 | Muqubilone is a sesterterpenoid isolated from Red Sea sponge Diacarnus erythraeanus and has been shown to exhibit anti-HSV-1 activity. It has a role as a metabolite and an anti-HSV-1 agent. It is a sesterterpenoid, a terpene ketone, an organic peroxide, a methyl ketone and a dioxo monocarboxylic acid. | 2.2365844 0.32681933 -0.5188618 -6.172869 -6.861649 -3.4003258 -1.4784139 5.2011976 -1.5710522 7.217604 5.8135734 -5.889505 1.9974674 2.7578864 0.26277107 -5.813929 8.756421 0.1288087 -11.404844 -0.4413745 -4.751197 -8.543205 -5.0762515 -8.422102 -6.746741 1.8281991 3.5696669 15.2140255 -5.1317487 -7.2846665 0.04229448... |
70,788,973 | Beta-Neup5Gc-(2->6)-beta-D-Galp-(1->4)-D-GlcpNAc is a linear amino trisaccharide comprising an N-glycoloyl-beta-neuraminyl residue (2->6)-linked to a beta-D-galactosyl residue, which is in turn linked (1->4) to N-acetyl-beta-D-glucosamine. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino tr... | -4.1100736 12.63493 5.584177 -4.320341 -3.6891954 -27.391752 2.2459214 -0.03142669 12.989061 6.4905376 2.1129296 -7.4151254 -10.968365 4.4516196 4.2559247 -0.9631704 8.187943 -9.886623 -31.668716 16.320948 -8.960874 -25.447222 -16.17415 -8.990735 -9.994917 5.1016135 7.093383 10.249469 0.92551345 -11.349676 4.0895596 -7... |
70,697,752 | (1S,3S,4R,7S,8S,11S,12S,13S,15R,20R)-7-formamido-20-isocyanoisocycloamphilectane is a tetracyclic diterpenoid that is hexadecahydropyrene substituted by isocyano group at position 8, methyl groups at positions 1, 4, 7 and 8 and a formamido group at position 1. Isolated from the tropical marine sponge Cymbastela hooperi... | 2.8211298 3.2945943 -2.6211796 -0.54961693 -4.3886814 -3.0470896 -4.339437 -0.56359535 0.5981779 8.303549 5.7271934 -2.945106 -0.64147705 8.342101 1.8994445 1.6253186 9.793153 -2.6009107 -11.37108 6.3120055 -5.621698 -7.854064 -7.5906487 -1.0377201 -8.466227 1.5966022 0.36618248 12.152809 0.059126817 -7.4721212 1.59461... |
10,303,842 | Beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a linear amino trisaccharide comprising N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (1->3) and (1->4). It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide. | -4.956355 8.111126 5.0126762 -1.4075848 0.6082785 -25.615894 3.3619864 -0.6553954 15.08327 6.551408 0.10824731 -6.4861226 -11.610264 6.0927653 6.210119 -3.7564156 6.811029 -12.336332 -29.572004 14.314035 -7.3989763 -20.366787 -15.0478115 -6.944566 -10.333953 2.3519669 4.6397567 8.083134 1.7963481 -8.537881 3.5201423 -3... |
14,159,264 | (E)-4-hydroxynon-2-enal dimethyl acetal is an acetal that is the methyl acetal obtained by formal condensation of the carbonyl group of (E)-4-hydroxynon-2-enal with two molar equivalents of methanol. It is an acetal and a secondary alcohol. | 0.72054327 4.320793 -0.048737973 -2.8065012 -1.5615579 -3.1159222 -3.1382332 -0.12691939 -3.800605 1.7239331 5.195653 -5.0616093 1.4924963 3.9878817 1.1609092 -1.180881 1.0644389 0.32321742 -7.905928 3.4477072 -2.958722 -2.493388 0.37301898 -4.6845026 -4.226229 2.2108681 0.93341637 6.7948484 -2.4372761 -3.5048192 1.049... |
15,127,669 | Pentalenolactone D is a sesquiterpene lactone obtained by regioselective Bayer-Villiger oxidation of 1-deoxy-11-oxopentalenic acid. It has a role as a bacterial metabolite. It is a sesquiterpene lactone, an organic heterotricyclic compound and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a p... | 0.94325775 1.7806125 -2.3815923 -1.3428495 -3.878803 -2.6187706 -2.8374999 0.0032987073 3.2650437 3.6256711 2.422356 -3.714865 -1.7027918 7.0971303 1.9870973 -0.27660108 7.953634 -0.5658742 -7.120918 4.6531515 -1.2592404 -10.264313 -6.457803 -0.6403481 -3.9951959 0.46481925 -1.0587082 6.9664264 0.32789224 -5.1164 3.400... |
441,290 | Rocuronium is a 5alpha-androstane compound having 3alpha-hydroxy-, 17beta-acetoxy-, 2beta-morpholino- and 16beta-N-allyllyrrolidinium substituents. It has a role as a neuromuscular agent, a muscle relaxant and a drug allergen. It is an androstane, a 3alpha-hydroxy steroid, a quaternary ammonium ion, an acetate ester, a... | 13.880178 10.319691 -1.281927 -4.6394706 -5.909668 -2.7730746 -12.336001 0.5769627 -0.14875656 12.053233 10.865142 -4.902076 -3.8303776 14.342762 -0.6139644 3.6614578 18.269772 -1.6246021 -8.009659 9.803712 -6.5738297 -5.9755917 -16.204475 -4.0085588 -11.7860365 -0.47207874 1.3686839 21.609253 -1.5971861 -4.4016776 4.3... |
9,880 | Cyproterone acetate is a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a chlorinated steroid, a steroid ester and an acetate ester. It has a role as an androgen antagonist and a progestin. It derives from a cyproterone. | 2.8843725 5.853122 -3.7893312 -2.6855137 -5.699175 -6.661009 -8.249395 -1.7042751 3.5453415 7.4854536 7.008383 -6.189699 -0.1956139 10.776587 2.973194 0.15284072 10.422567 -1.8787345 -13.438979 5.2481627 -3.5198767 -12.66185 -7.577049 -0.22262603 -7.692896 -0.161123 -0.49121377 14.743701 0.15956676 -8.67058 0.24016179 ... |
72,193,698 | 3-oxodecanedioyl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of 3-oxodecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a 3-oxodecanedioyl-CoA. | 8.571107 19.875437 7.4360895 -10.099663 5.6558056 -26.416464 -4.0190725 18.385689 4.8123217 14.17974 17.488712 -14.964379 -1.7964368 4.6461296 4.0751886 -13.185136 5.009501 0.12127374 -31.92391 11.932375 -23.39379 -21.134836 -19.767776 -20.1218 -16.722326 10.416682 5.8365774 19.02004 -9.54855 -17.901009 -3.1464074 -5.9... |
58,085,295 | 1-decanoyl-sn-glycero-3-phosphate is a 1-acyl-sn-glycerol 3-phosphate in which the 1-acyl substituent is specified as decanoyl. It is a 1-acyl-sn-glycerol 3-phosphate and a decanoate ester. It is a conjugate acid of a 1-decanoyl-sn-glycero-3-phosphate(2-). | 3.0028534 8.058106 1.2909354 -3.705577 1.2458576 -6.514362 -1.5784937 5.3304815 -1.6150732 3.3423352 5.718696 -5.360487 0.1493592 -1.0041693 -1.1297415 -2.5950363 0.6279329 3.142889 -9.709628 2.424096 -5.466097 -4.5232377 -2.2088847 -7.310742 -4.3960676 3.346754 0.21649346 5.7102394 -4.4542837 -4.782769 0.1854978 -2.70... |
52,921,635 | 3-(progesterone-7alpha-yl)thiopropionic acid is a steroid acid consisting of progesterone having a 2-carboxyethylthio group at the 7alpha-position. It is a steroid acid, a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a steroid sulfide and a monocarboxylic acid. It derives from a progesterone. | 4.602814 6.7148757 -4.231288 -1.6574664 -3.9297678 -8.494569 -6.047991 -0.5841711 0.40471607 10.153114 6.6181984 -7.1368146 -0.43491375 9.847234 2.583943 -0.1353485 10.880461 -2.4259279 -9.422009 7.617476 -6.6999393 -9.063809 -10.449083 -3.2970107 -7.985416 3.5588 1.4528053 16.361713 -2.0182068 -7.5830545 -1.4029944 1.... |
86,290,216 | 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoyl-CoA(4-) is an acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoyl-CoA; major species at pH 7.3. It is a conjugate base o... | 10.2439785 21.537373 4.6399665 -7.176669 4.472781 -25.157042 -6.1114926 14.655389 8.306946 15.686753 18.13082 -14.945703 -4.3009224 13.129036 6.1043897 -9.366046 10.591564 -2.0868294 -33.9223 14.473896 -23.28745 -22.48696 -22.477468 -14.630542 -19.666441 8.9574585 4.434945 22.974064 -7.215848 -17.182394 -0.94663906 -1.... |
132,282,520 | Cyclosporin A metabolite M1cAL is a cyclosporin A derivative that is cyclosporin A metabolite M18 in which the 2-hydroxyethyl substituent of the dioxolane ring has been oxidised to give the corresponding aldehyde. It has a role as a drug metabolite. It is a cyclosporin A derivative, a member of oxolanes and an aldehyde... | -16.67068 4.03875 -22.523836 7.7519436 -18.664097 -18.855757 -4.446614 -2.8719158 4.0777025 7.0489445 -0.5386731 -34.181694 -8.614921 29.975998 -10.729623 -3.7649848 12.086023 2.5150707 -31.880278 10.455358 -20.68875 -9.835683 -17.996973 -10.199322 -14.250646 -1.1707913 -0.5784453 32.819786 -12.603296 -19.881628 5.9786... |
5,164 | SB220025 is am member of the class of imidazoles carrying piperidin-4-yl, 4-fluophenyl and 2-aminopyrimidin-4-yl substituents at posiitons 1, 4 and 5 respectively. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an angiogenesis inhibitor and an anti-inflammatory agent. It is a member of p... | 0.9200634 9.171788 -4.7741075 -3.694066 2.4288602 -5.6065454 -12.244447 4.5298057 -3.016819 3.7697415 6.1032434 -9.786442 -0.734773 12.915352 0.9625659 -1.0004125 4.412349 0.87627405 -11.570834 6.473756 -8.674773 -0.33905897 -4.851316 -7.105261 -3.626448 -0.314455 -2.6149762 7.809069 -1.5331471 -3.0015976 1.6763562 3.9... |
46,906,042 | 3-amino-L-alanine zwitterion is the zwitterion resulting from the transfer of a proton from the carboxy group to the beta-amino group of 3-amino-L-alanine; major species at pH 7.3. It is a conjugate base of a 3-ammonio-L-alanine(1+). It is a tautomer of a 3-amino-L-alanine. | 0.18443057 0.9644154 0.753662 -2.0525813 -0.53355086 -2.9958544 -0.57283694 1.6610857 -0.8283915 0.9845581 2.327966 -2.5077972 -0.15458328 -1.4831303 -1.8550777 -1.7481012 -2.5560455 -0.22344738 -2.3056905 0.7198434 -3.546454 -2.5973442 -2.6502123 -1.9256978 -0.44547808 1.9067106 0.40153927 -0.006981194 -0.75246876 -2.... |
92,136,142 | N-hexanoylphytosphingosine 1-phosphate is a ceramide 1-phosphate in which the sphingoid and acyl components are specified as phytosphingosine and hexanoyl respctively. It derives from a hexanoic acid. It is a conjugate acid of a N-hexanoylphytosphingosine 1-phosphate(2-). | 3.203203 9.7980585 2.5481694 -8.439788 2.4898791 -9.85272 -3.3449283 8.002734 -5.905892 4.4327755 9.143501 -11.53088 0.13960096 -1.7001569 -1.9754013 -4.759569 -1.5020158 4.0422015 -14.591384 2.6409695 -10.408308 -8.422988 -2.7371025 -14.264362 -5.105609 8.877057 1.6021097 8.690238 -7.019554 -9.324602 1.3372642 -5.7794... |
23,615,305 | Myo-inositol 1,3,4,5,6-pentakisphosphate(10-) is the anion obtained from global deprotonation of the phosphate OH groups of myo-inositol 1,3,4,5,6-pentakisphosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a myo-inositol 1,3,4,5,6... | 10.583768 16.156107 5.805324 -2.334301 0.47190368 -20.48687 1.2269411 11.16999 8.7766695 7.1311507 11.484399 -4.9829364 -8.565667 7.911627 1.320542 -7.3865 1.2442836 -1.9918861 -16.93996 10.612385 -16.56851 -14.444304 -14.945925 -3.5413196 -14.563846 2.800278 0.3812132 6.2634587 -4.358565 -5.0998216 -4.3765445 -2.28613... |
15,817,377 | Vibsanin B is a vibsane diterpenoid that is (2Z,6E,10E)-cycloundeca-2,6,10-trien-1-one which is substituted at positions 2, 5, 5, 8, 9, and 9 by hydroxymethyl, methyl, 2-methylpent-2-en-5-yl, 3-methylbut-2-enoyloxy, hydroxy, and methyl groups, respectively (the 5S,8R,9R stereoisomer). It has been found to inhibit root ... | 0.15477555 3.6750646 -2.0374265 -4.4555154 -6.9423385 -6.3913536 -6.8121247 2.1266205 0.47068992 10.933046 7.9606867 -5.911641 2.0630498 8.955791 7.281407 -4.586114 7.2020035 -2.5518646 -13.255114 0.9519458 -2.211617 -11.844145 -6.5861435 -3.6122537 -4.42735 -0.6212777 1.4827089 14.578028 -2.0201287 -8.337322 -1.163241... |
101,596,917 | Beta-maaliene is a sesquiterpene that is 1a,2,3,3a,4,5,6,7b-octahydro-1H-cyclopropa[a]naphthalene carrying foru methyl substituents at positions 1, 1, 3a and 7. It has a role as a volatile oil component and a plant metabolite. It is a sesquiterpene, a carbotricyclic compound and a polycyclic olefin. | 3.771953 2.9539123 -1.962334 -1.4932753 -3.4179158 0.31168395 -3.3282204 -0.7945742 0.43097013 3.8613935 5.212171 -4.438694 -0.5309396 8.997803 1.4306929 0.04047507 8.136264 -1.2555665 -4.4785876 2.4032931 -1.8684005 -5.689877 -4.48223 0.46037504 -4.657685 1.602522 0.13498062 9.186602 0.22112152 -4.255773 1.708519 1.71... |
196,065 | 7alpha,12alpha,26-trihydroxy-5beta-cholestan-3-one is a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a 26-hydroxy steroid and a 3-oxo-5beta-steroid. It has a role as a bile acid metabolite. It derives from a hydride of a 5beta-cholestane. | 6.051276 6.482235 -1.6465542 -5.1593966 -4.672713 -8.690548 -4.498357 1.1088601 2.1748302 8.936987 5.603473 -9.695382 -2.9415097 11.234688 0.58275765 1.1972201 9.629867 -3.199824 -13.0604 6.3834643 -9.308762 -10.644527 -9.247542 -4.0446744 -9.917642 4.086709 2.7334626 17.20562 -1.4202328 -7.16426 1.8907988 0.57590693 -... |
91,845,333 | Alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-alpha-D-GlcpNAc is a mannooligosaccharide derivative that is alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->6)-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-glucopyranose in which the hydroxy group at position 3 of the... | -4.6304107 15.387414 9.092575 -0.453372 1.8820391 -41.24368 4.388609 -1.0903006 25.332285 8.367678 -1.8149524 -10.914127 -19.81152 14.671462 10.575855 -5.669625 10.758614 -17.194717 -49.421238 23.189682 -11.378208 -30.0608 -22.58307 -10.425681 -19.267496 5.1947823 4.7468085 11.93799 3.4573152 -11.780125 4.376661 -3.078... |
71,768,115 | 1-oleoyl-2-O-arachidonyl-sn-glycerol is a monoglyceride that is 1-oleoyl-sn-glycerol in which the hydroxyl hydrogen at position 2 is replaced by an arachidonyl group. It is an ether lipid and a monoacylglycerol. It derives from an oleic acid. | 6.1206336 12.231606 4.819387 -13.108776 0.20999599 -8.301027 -9.584171 6.039316 -14.291197 10.80021 18.26006 -12.287829 6.052647 -1.4647093 0.03746108 -6.600874 4.32715 12.70269 -19.69848 0.82491744 -4.8029213 -2.877633 1.6102836 -21.139458 -7.365584 11.5903845 1.6751541 20.50352 -10.322493 -10.557489 1.9230025 -10.319... |
118,753,251 | 16-epiestriol 3-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is 16-epiestriol having a single beta-D-glucuronic acid residue attached at position 3. It is a beta-D-glucosiduronic acid and a steroid glucosiduronic acid. It derives from a 16beta-hydroxyestradiol. It is a conjugate acid of a 16-epiestriol ... | 2.4837756 8.303273 0.08542763 -1.8500788 -2.1261 -15.3772335 -3.8312056 -0.054786056 6.8152966 5.452507 4.0229077 -7.071798 -5.619234 12.202395 4.421326 1.3626157 9.034872 -4.4875774 -18.185991 10.51679 -7.7564883 -11.781321 -8.682954 -6.237106 -8.193756 4.0240974 0.95025784 12.673784 0.6136419 -4.658173 1.8875782 1.49... |
1,057 | Pyrogallol is a benzenetriol carrying hydroxy groups at positions 1, 2 and 3. It has a role as a plant metabolite. | -1.2769324 1.246628 -0.9786368 -1.5583014 0.88923126 -3.559238 -1.4883631 1.0073662 -0.85630727 0.73394334 3.2804217 -2.5528896 1.1703047 3.8311071 3.5015018 0.6411348 2.373976 0.47204214 -5.2627463 1.9457055 -1.3798378 -2.7752392 1.0895554 -2.5251956 1.6221328 -1.0636991 0.20180428 3.7541678 -0.9622047 -0.67479455 -0.... |
7,058,182 | N-benzoyl-D-argininium-4-nitroanilide(1+) is conjugate acid of N-benzoyl-D-arginine-4-nitroanilide arsing from protonation of the side-chain guanidine function of the arginine residue. It is a conjugate acid of a N-benzoyl-D-arginine-4-nitroanilide. | 0.5593411 10.007001 -2.0179746 -9.0855465 4.4420314 -13.6627 -9.444421 6.863816 -8.424383 5.561394 9.493351 -9.889868 1.9001343 -1.533743 1.9342535 -6.6056056 -1.3031405 -0.2983376 -10.412285 4.889303 -8.237861 -4.143043 -2.8800128 -8.828955 -1.2727647 0.7127447 0.8664125 6.443839 -4.4119763 -9.044684 -2.448194 -3.6843... |
9,013,425 | Ferimzone is a member of the class of pyrimidines that is 2-hydrazino-4,6-dimethylpyrimidine in which the two amino hydrogens are replaced by a 1-(2-methylphenyl)ethylidene group. It is used for the control of fungal diseases in rice. It has a role as an antifungal agrochemical. It is a member of toluenes, a hydrazone ... | 0.84934354 6.184516 -4.8140717 -4.5687923 -0.21903521 -1.3333169 -7.13898 3.6812274 -1.9678944 4.2476945 6.211856 -6.8836126 2.262144 9.27425 3.1552553 -3.9727843 2.7512262 -1.2149718 -9.613792 3.1141686 -1.9415239 -1.7023587 -0.097905986 -4.1526976 -1.5209924 -0.878268 -0.073406786 6.4854307 -2.3434615 -5.910113 0.076... |
46,873,827 | N-acetyl-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol is a polyprenyl glycosyl diphosphate having N-acetyl-D-glucosamine as the glycosyl fragment. It has a role as an Escherichia coli metabolite. It is a polyprenyl glycosyl phosphate and a N-acyl-D-glucosamine 1-phosphate. It is a conjugate acid of a N-acety... | 1.5234032 13.029311 -3.4249816 -21.495953 -8.688375 -18.182764 -5.5805483 13.408918 -2.4494731 22.21256 17.768925 -15.070342 12.176799 10.637055 11.468916 -18.57401 14.645521 -1.1722126 -41.916786 -7.669426 -2.5498567 -21.463068 -17.58748 -25.568457 -15.212087 -1.8074933 8.689341 43.905647 -12.871497 -19.613327 -3.3764... |
3,077,214 | 2-(perfluorooctyl)ethyl dimorpholinophosphinate is an organofluorine compound, a phosphinamidate and a member of morpholines. It has a role as a nonionic surfactant. | 1.3406307 11.383604 -5.567043 4.377615 5.0821004 -0.6638547 -23.628176 -5.070927 -7.567185 15.176782 18.66528 -2.1794844 -14.549696 25.300272 -14.147634 6.5273395 28.398237 -10.393222 -19.308983 15.979652 -35.520214 2.5271327 2.7516246 -12.056905 -20.748861 -2.9326568 5.7891207 14.62502 12.532826 2.5929189 -10.194601 1... |
50,906,291 | Dichotomide III is a beta-carboline alkaloid isolated from Stellaria dichotoma var. lanceolata. S It has a role as a plant metabolite. It is a beta-carboline alkaloid, an organic heterotricyclic compound, a monocarboxylic acid amide, an aromatic ketone and a methyl ester. | -1.1027262 5.70136 -2.850029 -4.3586607 -1.7062479 -8.417761 -5.913691 2.7835815 -3.1479194 2.6093082 7.5343485 -6.5264773 3.0242825 6.1299877 3.4690971 -4.3560987 4.850786 -0.047415156 -10.9711895 5.699565 -3.2191253 -3.6867588 -0.19350106 -7.9825306 -2.4938622 -2.643606 2.7956138 8.315129 -3.1737938 -4.733922 -2.1500... |
5,288,364 | Glycyl-AMP zwitterion is a zwitterion resulting from the transfer of a proton from the phosphate to the glycyl amino group of glycyl-AMP; major species at pH 7.3. It is a conjugate acid of a glycyl-AMP(1-). It is a tautomer of a glycyl-AMP. | 2.0614965 10.998232 2.9138498 -2.6574981 4.5452805 -15.3321905 -5.43598 8.066483 7.2464447 5.8462334 6.800295 -10.272193 -3.6363924 7.6844416 4.079968 -3.281388 1.9037666 -1.4777819 -18.412045 6.1674805 -9.414261 -7.470161 -12.395461 -4.4284024 -8.015577 2.0673063 -2.373144 6.827428 -0.56619287 -8.461539 1.9636701 -0.0... |
25,155,335 | Macaflavanone G is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 4', a prenyl group at position 6 and a (2S)-2-methyl-2-(4-methylpent-3-en-1-yl)tetrahydro-2H-pyran ring fused across positions 2' and 3'. Isolated from the leaves of Macaranga tanarius, it exhibits antine... | 1.2649105 4.1449733 -5.0939155 -5.347328 -4.598576 -7.60892 -5.4028125 3.1933768 0.12705202 5.371899 11.123125 -9.467258 3.261264 15.442883 8.530582 -2.1751344 11.328339 0.57605076 -16.405 0.64384305 -1.5239978 -10.812798 -3.7340093 -8.249248 -1.6185577 -1.643121 2.0567777 20.114555 -3.1579332 -3.8210382 0.6475195 -1.7... |
11,982,640 | (2S)-(-)-kurarinone is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 7, 2' and 4', a lavandulyl group at position 8 and a methoxy group at position 5. Isolated from the roots of Sophora flavescens, it exhibits cytotoxicity against human myeloid leukemia HL-60 cells. It has a ro... | -1.5676167 4.4452243 -3.38482 -5.000258 -3.9604926 -9.585455 -5.794832 1.2466117 -2.4087222 5.6732717 9.905519 -9.507292 3.4296477 15.2323675 7.695228 -0.84854215 8.468215 -0.25400367 -15.322232 4.361435 -3.3797565 -8.809661 -2.714088 -9.551708 -2.047463 -1.0044076 2.4430966 16.60054 -2.6698358 -1.9052365 0.3884112 -2.... |
474,540 | Procyanidin B6 is a proanthocyanidin consisting of two molecules of (+)-catechin joined by a bond between positions 4 and 6' in alpha-configuration. Procyanidin B6 is isolated from leaves and fruit of cowberry Vaccinium vitis-idaea and other plants. It can also be found in grape seeds and in beer. It has a role as a me... | -3.2275496 6.7797313 -3.3516207 -4.772873 1.8130364 -17.87551 -6.042357 2.4976068 0.51453775 3.543623 11.495483 -13.273824 0.63079494 19.980682 14.457454 4.4087806 11.755543 -0.5846992 -23.366142 10.259148 -6.324925 -14.745091 0.31757262 -10.954937 2.1450632 2.3129492 2.0785737 17.034752 -2.0419455 -1.3378785 1.768992 ... |
6,857,567 | D-idarate(2-) is an idarate(2-) that is the conjugate base of D-idarate(1-). It is a conjugate base of a D-idarate(1-). It is an enantiomer of a L-idarate(2-). | 0.38335928 5.6779575 1.9482685 -3.5969305 -4.93871 -8.9872265 -2.76082 1.6028699 -1.3681804 0.951198 5.010254 -5.3555827 -1.2294312 0.76609385 -1.7045517 -0.7856525 -2.8855734 -0.9806974 -7.547921 2.9601836 -7.2130013 -6.695631 -2.5674016 -4.9136515 -3.1866333 3.0876584 2.6185622 2.8338287 -1.5527517 -5.8748946 -0.8102... |
71,296,193 | Aldehydo-D-kanosamine(1+) is a primary ammonium ion resulting from the protonation of the amino group of aldehydo-D-kanosamine(1+). It is a primary ammonium ion and an organic cation. It is a conjugate acid of an aldehydo-D-kanosamine. | -1.4243377 5.2389436 1.0377393 -2.7968826 -3.4892707 -6.4129424 -2.6991334 1.2890046 -2.4988601 1.480183 5.2522826 -4.8551702 -1.6556331 1.7224836 -0.15860924 -0.33570778 -1.0734369 -0.77096224 -8.544087 2.563076 -5.506799 -4.10373 -2.3735366 -3.066711 -2.8292234 2.1628075 1.7567523 2.7489312 -0.9251072 -4.320494 1.198... |
107,968 | S-methyl-L-thiocitrulline is an L-arginine derivative in which the guanidino NH2 group of L-arginine is replaced by a methylsufanyl group. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a neuroprotective agent. It is a L-arginine derivative, a L-ornithine derivative, a non-proteinogenic L-alpha... | -0.24600503 2.1105924 -2.9967813 -1.7949599 0.33911523 -3.6793094 -2.03823 1.516026 -4.054012 3.0994205 2.5676076 -7.0668106 1.0143842 -1.16336 -1.0492346 -1.909754 -0.09933892 -1.4627668 -7.41571 2.9605892 -3.3018582 -1.8207812 -2.422503 -4.739088 -1.4965906 2.4642594 -0.5544266 2.9999087 -3.581997 -4.9700074 -1.08999... |
107,911 | Ochratoxin alpha is a member of the class of isocoumarins that is 1-oxo-3,4-dihydro-2-benzopyran-7-carboxylic acid carrying additional methyl, chloro and hydroxy substituents at positions 3, 5 and 8 respectively. A non-toxic metabolite of the mycotoxin ochratoxin A. It has a role as a bacterial xenobiotic metabolite, a... | -0.39778313 4.274555 -3.6972802 -1.8402276 -1.3689667 -4.848096 -4.0523925 1.6200747 2.2696052 -0.24333602 3.273425 -3.8796422 -1.7048734 6.6511135 2.1691504 0.51275355 5.7864103 0.49734765 -9.271197 4.3244247 -2.9397433 -6.359284 -0.9419374 -3.2666035 -0.21760412 -0.42012516 -0.07337043 6.1658115 -0.6050975 -2.9491186... |
52,921,992 | (4Z,7Z,10Z,13Z,15E,17S,19Z)-17-hydroperoxydocosahexaenoic acid is a docosanoid that is (4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid carrying a hydroperoxy substituent at position 17S. It has a role as a mouse metabolite. It is a docosanoid, a hydroperoxy fatty acid and a long-chain fatty acid. It derives from an all-ci... | 5.036434 10.345772 1.3080134 -5.9486904 -3.607954 -8.33455 -7.0276365 0.3900146 -12.258845 9.497167 15.993318 -7.3371754 6.2108293 5.4432664 4.1902866 -4.384819 7.652909 6.6602216 -15.148382 5.626184 -1.4132721 -2.36378 -0.20965402 -9.22259 -7.4991155 6.0682135 4.5125747 15.3096 -6.013435 -6.9858723 -1.6960256 -5.97805... |
5,311,497 | Vinorelbine is a vinca alkaloid with a norvinblastine skeleton. It has a role as an antineoplastic agent and a photosensitizing agent. It is a vinca alkaloid, an organic heteropentacyclic compound, an organic heterotetracyclic compound, a methyl ester, an acetate ester and a ring assembly. | 5.3479323 11.695247 -0.3142307 -5.416087 -9.121666 -14.79442 -17.722485 -3.2873735 0.20534444 7.336576 14.697649 -13.066367 1.510796 24.314213 5.5535507 0.8595866 19.891733 2.670097 -14.941901 14.415868 -4.3526387 -4.640061 -9.143707 -8.501517 -6.979164 -5.7512665 -1.8651766 21.341202 -5.9842553 -9.056201 2.3421671 -7.... |
9,810,000 | Thiomarinol B is a sulfone produced by a marine bacterium Alteromonas rava and has been shown to exhibit antibacterial activity against Gram-positive and Gram-negative bacteria. It has a role as an antibacterial agent, an antimicrobial agent and a bacterial metabolite. It is a sulfone, an enoate ester and a lactam. | -0.010976807 11.5246 -4.4311013 -5.866791 -8.296386 -11.066428 -3.8126664 1.8786583 -3.128178 4.7133856 7.77967 -9.511917 2.253171 4.549885 1.251311 -3.672984 3.9077191 1.7057188 -20.30289 7.3473434 -8.668016 -11.580006 -6.0599594 -12.564591 -10.486458 5.1239977 2.3488977 14.637112 -4.5692525 -9.871003 1.147841 -7.2171... |
440,221 | 1,6-bis-O-galloyl-beta-D-glucose is a galloyl-beta-D-glucose compound having two galloyl groups in the 1- and 6-positions. It has a role as a metabolite. It is a gallate ester and a galloyl beta-D-glucose. | -1.4226748 6.9642067 -0.334592 -4.3484674 -0.55525553 -17.304638 -2.5521684 3.4064317 6.3144727 3.0376768 7.4862995 -9.070268 -1.220851 11.160141 9.780516 1.0379529 9.597149 -1.1082214 -21.989151 8.558743 -4.7006354 -13.449583 -1.5516622 -7.8570786 -1.7094953 -0.86808735 1.4137874 11.873685 -2.6362128 -5.4247947 -0.279... |
91,862,235 | ?-D-Glcp-(1->2)-[?-D-Glcp-(1->6)]-beta-D-Glcp is a glucotriose that is beta-D-glucopyranose in which the hydroxy groups at positions 2 and 6 have been converted into D-glucopyranosyl derivatives. It is a glucotriose and a partially-defined glycan. | -2.06359 9.764977 5.7807636 0.36359107 1.2713976 -25.142185 2.3400419 -0.9788817 15.641001 4.5448327 -1.8791751 -7.1039715 -12.080435 10.155642 6.147769 -2.7250433 6.449723 -9.716505 -30.277178 13.721107 -6.545333 -17.863695 -13.081824 -6.2202883 -12.116835 3.6525247 2.2050831 6.6143055 2.3704214 -6.76058 2.215778 -1.1... |
102,221,562 | 3-[beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-yl]-1,2-dimyristoyl-sn-glycerol is a glycosylglycerol derivative in which the glycosyl moiety of glycosyl-sn-glycerol is beta-D-glucosyl-(1->6)-beta-D-glucosyl-(1->6)-beta-D-glucosyl attached at O-3, with O-1 and O-2 both carrying myristoyl substituents. Synthetic C. di... | 2.1893632 16.934399 9.262286 -9.690458 4.6260734 -31.704512 -3.0452008 7.2146626 8.269675 7.9343567 6.6986914 -17.095036 -9.21077 3.558271 2.7297814 -8.444649 4.4847784 -0.5190742 -42.78623 11.942787 -13.891039 -21.950378 -10.740272 -23.955221 -16.21114 13.344158 2.1832464 17.781742 -6.523067 -15.571544 3.3617337 -8.49... |
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