CIDs int64 1 147M | ChEBI descriptions stringlengths 88 1.46k | Mol2Vec Embedding stringlengths 3k 3.61k |
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61,783 | Sulfur-35 atom is the radioactive isotope of sulfur with relative atomic mass 34.9690322 and nuclear spin (3)/2. The longest-lived sulfur radionuclide with half-life of 87.5 days. | -0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05... |
53,481,850 | 1-oleoyl-2-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate) is a 3-(3-sn-phosphatidyl)-sn-glycerol 1-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as oleoyl and hexadecanoyl respectively. It has a role as a Brassica napus metabolite. It derives from a hexadecanoic aci... | 7.5592136 17.48129 4.7684155 -12.130628 4.172235 -15.161203 -4.988808 13.340261 -6.6469293 8.591924 15.353748 -14.617039 3.0172946 -3.690538 -2.295333 -7.667524 1.067324 12.005629 -23.771978 3.543215 -12.479418 -8.836239 -2.843272 -23.188684 -10.159181 12.441169 0.23733428 18.7953 -12.767489 -12.49829 1.1457335 -8.1892... |
135 | 4-hydroxybenzoic acid is a monohydroxybenzoic acid that is benzoic acid carrying a hydroxy substituent at C-4 of the benzene ring. It has a role as a plant metabolite and an algal metabolite. It is a conjugate acid of a 4-hydroxybenzoate. | -1.3948545 2.318343 -1.6076167 -1.5358713 0.43012583 -4.747179 -2.0539134 2.2260342 -1.778929 1.0228124 1.9157085 -3.024907 0.76156396 2.5443053 2.3163674 -0.42510855 1.4132866 0.5750662 -4.0787277 2.4699981 -1.942038 -2.435351 0.3009366 -4.104528 1.3002965 -0.69943017 -0.42954192 2.8574128 -1.5867008 -2.2544935 -0.727... |
21,145,376 | (2R,3R)-2,3-dihydroxy-3-methylpentanoate is a hydroxy monocarboxylic acid anion. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a valerate. It is a conjugate base of a (2R,3R)-2,3-dihydroxy-3-methylpentanoic acid. | 1.0586351 0.8845672 1.4201244 -1.5923463 -3.2094383 -2.8174608 0.23337328 1.180842 -0.87693805 3.1055024 2.846598 -1.0094011 1.0831577 0.35700274 -0.4422663 -1.5704926 1.9800664 -0.23329988 -4.4970145 0.8511182 -3.8272538 -3.520612 -0.6772537 -3.557824 -3.0839996 0.5174902 2.0212505 3.5422292 -1.5311303 -2.2207928 -0.5... |
5,282,775 | (17Z)-hexacosenoic acid is a very long-chain monounsaturated fatty acid that is hexacosanoic acid having a double bond at position 17 (the Z-isomer). It has a role as a human metabolite. It is a conjugate base of a (9Z)-hexacosenoic acid. It is a conjugate acid of a (17Z)-hexacosenoate. | 3.038812 4.037474 1.4490125 -8.346849 1.8476492 -4.6798134 -3.0063603 6.8409286 -7.236458 4.7779627 6.258921 -9.660354 2.4490767 -3.4895635 -1.7758031 -5.2336097 -0.63678783 7.4776745 -10.45071 -1.1063769 -4.891325 -3.5061479 0.71750426 -15.973459 -2.7464175 9.593529 0.7101509 10.719948 -7.143138 -6.315569 0.7827336 -5... |
5,282,449 | Pibutidine hydrochloride is the hydrochloride salt of pibutidine. It is a H2 receptor antagonist which was developed for the treatment of peptic ulcers and duodenal ulcers. It was in phase III clinical trials in Japan (now discontinued). It has a role as an anti-ulcer drug and a H2-receptor antagonist. It contains a pi... | 3.399877 8.408172 -3.54907 -5.157371 -0.48821467 -1.7214398 -9.440402 5.5804486 -4.3438926 4.4811406 9.016487 -8.997058 -0.7941442 9.290646 1.6917412 -1.2163169 8.579967 2.9674902 -10.427091 3.5673065 -4.860197 -1.1934484 -7.531157 -7.241823 -2.373575 0.65503097 0.69313323 11.391258 -4.435822 -4.1237283 2.2711513 0.347... |
441,102 | DTDP-4-dehydro-3-methyl-2,6-dideoxy-beta-L-glucose is a dTDP-sugar having 4-dehydro-3-methyl-2,6-dideoxy-beta-L-glucose as the sugar component. It is a dTDP-sugar and a tertiary alpha-hydroxy ketone. It derives from a dTDP-L-glucose. | 4.880069 12.759322 -2.7558377 0.29377064 -1.5497906 -13.163231 1.8632178 7.934579 11.980095 4.0162005 6.817351 -7.6727996 -3.6688955 16.185453 2.117333 -1.6530021 9.586072 -0.5636343 -23.662327 11.741611 -7.2493606 -14.67784 -11.785873 -1.7582495 -9.536332 -0.63214517 -1.2752504 11.74189 -1.7970425 -9.393641 0.90862346... |
53,484,027 | Caerulomycin J is a pyridine alkaloid that is 2,2'-bipyridine substituted by a hydroxy group at position 4 and an (acetylamino)methyl group at position 6. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacter... | -3.1433542 4.9598575 -1.9878626 -2.8115602 0.8044065 -4.767981 -5.030508 3.2272515 -1.3448741 1.7833536 3.4282546 -4.81459 1.2600935 6.107998 2.799398 -2.4326832 1.2100446 0.49659675 -8.309842 3.5427144 -5.006894 -3.0173154 -1.5509523 -5.2025313 -1.5256908 -0.22181524 -0.31013122 4.0343304 -1.6653125 -4.6348104 -0.4508... |
5,288,377 | Beta-D-GlcpA-(1->3)-beta-D-Galp is a disaccharide consisting of beta-D-glucuronic acid linked (1->3) to a beta-D-galactose residue. It has a role as an epitope. It is a member of glucuronic acids and a glycosylgalactose. | -1.689111 6.408228 2.7430654 -0.195027 -0.40390956 -17.95748 2.0260158 -0.56589675 10.234965 3.0147512 -1.8546972 -4.6870766 -8.266979 5.695314 3.5609956 -1.649209 4.309643 -6.36566 -19.090036 9.249039 -4.8195653 -11.69973 -8.249082 -4.6777816 -7.088146 2.4761388 1.5841336 4.225059 1.1000435 -3.7174897 1.0218186 -0.359... |
29,927,686 | Scutellarin(1-) is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of scutellarin. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a scutellarin. | -2.7656007 6.0858364 0.115524456 -3.0939813 -0.24885958 -17.142088 -5.0166736 3.6946561 4.3192883 2.672104 7.243364 -10.275033 -3.6758764 12.884718 8.131865 -2.4910424 6.588886 -2.458368 -19.945711 8.848203 -7.146851 -11.197827 -3.0271297 -8.588457 -0.525244 0.8237791 -0.4312245 9.414161 -2.653615 -4.173382 -1.1824669 ... |
6,657 | Alpha-aminobutyric acid is an alpha-amino acid that is butyric acid bearing a single amino substituent located at position 2. It has a role as a human metabolite. It is a monocarboxylic acid and a non-proteinogenic alpha-amino acid. It derives from a butyric acid. It is a conjugate acid of an alpha-aminobutyrate. | 0.061692767 1.2467374 -0.9618702 -1.388305 -0.5313801 -2.303113 -0.6087171 0.97376513 -1.6250246 0.22439104 1.5977246 -3.5551336 0.31496584 -0.2827807 -1.2864177 -1.0329788 -0.78699625 -0.6500933 -3.5009942 1.5752772 -2.0464716 -2.1283462 -0.3399911 -2.0051048 -0.74597836 0.50515497 -0.1392739 0.54809844 -1.2688648 -2.... |
6,922,965 | (-)-ephedrinium is conjugate acid of (-)-ephedrine. It is a conjugate acid of a (-)-ephedrine. It is an enantiomer of a (1S,2R)-ephedrine(1+). | -1.875035 3.3634596 -0.3816464 -1.7526481 -1.344238 -2.811665 -4.074874 0.37182835 -3.8704264 0.9128645 3.4110868 -2.6810913 0.8508 2.970227 1.8551913 -0.47000146 -1.4791458 -0.3351562 -5.0116806 2.6906085 -4.0731897 -1.0562727 -1.4492738 -2.843327 -1.729697 0.24956527 -1.2218622 3.510501 -0.5420203 -3.169077 0.4131539... |
70,678,986 | Beta-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a linear amino trisaccharide conmprised of two (1->3)-linked beta-D-galactose residues linked (1->4) to an N-acetyl-beta-D-glucosamine residue at the reducing end. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide. | -3.6417415 8.872155 5.427512 -0.7122839 0.7687912 -25.33184 2.8865871 -0.7860815 15.269951 5.729505 -0.77215517 -6.8204045 -12.063297 8.233935 6.3114963 -3.509775 6.740799 -11.172849 -29.855234 14.134892 -7.050887 -18.814169 -14.158138 -6.5003915 -10.976692 2.816549 3.4184935 7.4701476 2.0028827 -7.3593216 3.0551581 -2... |
91,861,861 | Beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-D-GalNAc-OH is a glycosyl alditol derivative consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and N-acetyl-D-galactosaminitol residues joined in sequence by (1->3) glycosidic bonds. It is a glycosyl alditol derivative and a member of acetamides. It ... | -5.359861 10.95579 6.20149 -5.8872633 -2.158522 -24.870554 0.06629044 -0.15499315 8.991219 4.5591197 4.1932354 -8.256174 -10.521884 5.407506 3.554921 -2.7296617 4.018669 -9.9168825 -28.402746 13.206662 -9.818749 -17.842518 -11.975566 -8.201045 -9.501182 2.740316 5.115766 8.000088 1.1153591 -10.115783 4.648205 -5.923860... |
11,018,161 | Isorhamnetin 3-O-alpha-L-[6''''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranoside] is a glycosyloxyflavone that consists of isorhamnetin substituted by a alpha-L-(6''''-p-coumaroyl-beta-D-glucopyranosyl)-(1->2)-rhamnopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from Ginkgo biloba, it exhibi... | -3.867873 11.142223 0.71765506 -5.1774406 1.459398 -29.230755 -7.5791984 3.5262032 6.9541063 5.0434766 13.865361 -16.974724 -5.050074 23.50663 15.217758 -2.6623983 12.163878 -5.2403965 -37.346363 17.386353 -10.079445 -19.660686 -6.2812786 -14.04093 -6.3021264 0.5576371 1.0157976 18.390234 -3.108604 -8.4496155 1.3339235... |
7,043,949 | N-acetyl-L-cysteinate is a monocarboxylic acid anion that is the conjugate base of N-acetyl-L-cysteine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an antidote to paracetamol poisoning, an antiinfective agent, an antioxidant, an antiviral drug, a mucolytic, a vulnerary and ... | -0.47446716 0.9273398 1.2859646 -3.0254345 -1.4487858 -5.299782 0.84620345 1.1224885 -0.8531475 1.3645809 2.2910779 -1.9523582 0.14541437 -1.9837277 -0.99820566 -2.1099327 -0.92919713 -0.73473763 -1.967244 1.9829129 -3.7806818 -3.2924867 -3.2915177 -3.2909403 -1.3348022 1.1166755 2.6622055 1.4272261 -0.5058469 -3.18988... |
23,259,920 | Chaetoglobosin D is a cytochalasan alkaloid found in Chaetomium globosum and Chaetomium brasiliense. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles, a macrocycle and a secondary alpha-hydroxy ketone. | -3.204575 10.429258 -7.2974973 2.378399 -2.340978 -10.370474 -10.943325 1.1150222 1.7533133 10.620345 0.3588156 -4.758938 0.41014752 19.60411 7.4860444 0.5258311 10.807719 0.96250606 -18.901196 8.116843 -8.102711 -15.552386 -6.1747894 -3.2932677 -4.0506105 1.6803882 -1.36391 12.427474 -0.3764951 -8.571963 -2.4516566 -5... |
25,112,524 | Kempopeptin A is a 19-membered cyclodepsipeptide isolated from Floridian marine cyanobacterium Lyngbya sp. It exhibits inhibitory activity towards the enzymes elastase and chymotrypsin. It has a role as a metabolite, a serine protease inhibitor and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is a cyclodepsipeptide and ... | -7.8910327 11.201761 -12.099087 -3.8895836 -7.3425226 -20.711159 -7.7685785 1.0783445 -4.196727 5.9467726 4.949014 -22.210808 -3.338215 13.426064 -3.1379163 -2.4213495 7.9951034 2.8126345 -23.080347 10.427829 -18.461243 -11.959928 -12.9343815 -15.745266 -9.012973 2.5132873 3.9034882 23.416338 -8.800934 -13.02264 2.6439... |
11,727,393 | 7-demethylmitomycin A is a member of the family of mitomycins that is mitomycin A in which the methoxy group on the quinone ring is replaced by a hydroxy group. It is a mitomycin and an organic heterotetracyclic compound. It is a conjugate acid of a 7-demethylmitomycin A(1-). | 0.57675195 5.6238966 -4.8435173 -2.5626357 -4.7375755 -4.334291 -3.1984112 1.1944219 2.50554 1.5582997 2.7410157 -7.0404773 0.80859184 8.021696 0.19738066 -2.3928418 6.750884 1.5598503 -11.061488 4.13258 0.37331873 -4.4005833 -2.3826587 -3.022318 -2.967721 -1.1026593 -0.973527 7.590768 -3.2652836 -4.908137 0.088597395 ... |
21,884,945 | Diisopropyl phosphate(1-) is the conjugate base of diisopropyl hydrogen phosphate; major species at pH 7.3. It is a conjugate base of a diisopropyl hydrogen phosphate. | 0.91233313 2.8941169 0.49223816 -2.8317547 -1.897429 -2.956155 1.2572721 0.7119216 0.42896444 -0.38499874 3.807024 -3.6391442 0.109561116 2.7223685 -0.6423641 -1.1718557 -2.3475323 -1.5692954 -4.8824353 2.5894694 -5.379259 -2.1685114 -1.8779271 -1.9959935 -4.557295 -0.50182915 -0.5106318 5.4284735 -1.3472446 -2.1482508... |
5,281,256 | Isobutrin is a member of the class of chalcones that is trans-chalcone substituted by beta-D-glucopyranosyloxy groups at positions 3 and 4' and hydroxy groups at positions 4 and 2' respectively. It has a role as a plant metabolite, a hepatoprotective agent and an anti-inflammatory agent. It is a member of chalcones, a ... | -2.5553236 10.467539 4.26379 -4.489545 1.3174634 -25.37444 -4.4111986 2.1002116 7.9773035 4.7967825 7.9336925 -12.235933 -5.391628 14.040505 10.058132 -2.4706054 8.334706 -6.2696056 -30.362246 14.505102 -8.076246 -16.016008 -7.4136157 -12.6882305 -7.5086226 1.454938 3.194506 12.963417 -1.4102921 -6.9854126 1.2731361 -1... |
53,262,315 | Alpha-L-Fucp-(1->2) -[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-alpha-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp is a branched eight-membered glucosamine oligosaccharide consisting of two fucose, two glucosamine, one glucose (at the reducing end) and three galactose units, linked ... | -8.967966 22.651978 12.099956 -1.8145704 1.9682899 -62.70271 7.534236 -2.406814 38.516014 13.394118 -2.2341938 -15.253309 -32.34456 23.780806 17.557224 -8.500912 17.970621 -27.70979 -77.003555 36.088013 -18.954123 -47.578053 -34.868507 -14.527038 -29.274439 7.588055 6.6285863 19.70235 5.712112 -18.442068 8.044977 -5.54... |
134,814,697 | 5-(2-aminoethyl)-2'-deoxyuridine is a pyrimidine 2'-deoxyribonucleoside that is 2'-deoxyuridine in which the hydrogen at position 5 has been replaced by a 2-aminoethyl group. It is a thymidine hypermodification replacing 30% of thymidine in the DNA of the Pseudomonas phage M6. It is a pyrimidine 2'-deoxyribonucleoside ... | 0.6833598 5.0266767 -1.1455505 0.03571555 1.3381095 -6.9469323 -2.0478756 5.047165 5.436163 1.5003818 0.9062759 -5.5272684 -1.7882555 8.799061 -0.22450969 -0.59452903 3.8513026 -0.046192393 -13.549774 5.4817433 -3.9233587 -6.83196 -6.2255263 -4.645236 -3.1348898 -0.056333564 -0.3717721 5.7557635 -1.3000729 -4.6445394 0... |
90,659,812 | Alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFoO[CH2]5CO2Me is a glycoside consisting of a linear hexasaccharide of N-formyl-alpha-D-perosamine residues linked (1->2) throughout, and linked at the reducing end glycosidically to a 5... | -11.672042 14.112828 0.49567243 -3.286039 2.3605697 -42.04353 5.6177373 2.0749962 16.08361 14.575386 11.073619 -6.9851174 -20.739 19.992565 14.961949 -6.113115 19.077923 -20.636911 -62.115856 25.487474 -20.683794 -41.138702 -23.44897 -9.074107 -24.29846 5.5305862 5.7989764 19.889565 3.2919352 -19.120888 6.753929 -7.188... |
52,929,486 | 1-heptadecanoyl-2-stearoyl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the phosphatidyl acyl groups at postions 1 and 2 are specified as heptadecanoyl and stearoyl respectively. It is a 1,2-diacyl-sn-glycerol 3-phosphate and an octadecanoic acid. It derives from a heptadecanoic acid. It is a... | 5.511316 10.912752 3.744836 -12.205567 4.2537546 -11.277412 -4.446362 12.168902 -7.9601603 6.2733493 11.6097555 -14.654591 2.2437992 -6.054802 -3.899695 -7.5535207 -1.8255017 11.145842 -18.344294 0.11363791 -10.917168 -6.790255 -0.5440103 -22.614714 -6.0065804 13.002657 -0.15189378 15.176095 -11.446743 -9.902186 1.6784... |
53,262,338 | Alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp is a branched amino octasaccharide made up from two repeating (1->3)-linked N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl ... | -10.282581 21.890951 11.685119 -2.5098712 1.8077779 -62.986755 8.009633 -2.2761295 38.329327 14.216019 -1.3537912 -14.919025 -31.89152 21.639635 17.455843 -8.747554 18.040852 -28.873274 -76.72033 36.267155 -19.302212 -49.13067 -35.758175 -14.97121 -28.631699 7.1234713 7.849851 20.315342 5.5055766 -19.620623 8.509963 -6... |
23,724,518 | UDP-3-keto-alpha-D-glucose is uDP-sugar having 3-keto-alpha-D-glucose as the sugar component. It is an UDP-sugar and a secondary alpha-hydroxy ketone. It derives from a 3-dehydro-D-glucose. It is a conjugate acid of an UDP-3-keto-alpha-D-glucose(2-). | -0.093260124 13.856475 0.6498115 2.0343158 1.9590633 -20.86941 1.35223 7.1327467 13.692144 3.0674438 3.0140026 -7.6516647 -5.819289 14.552874 3.011586 -2.908806 6.551693 -1.9957647 -26.10853 13.130114 -9.343232 -14.002681 -12.301597 -5.180935 -10.29396 0.31142887 -0.64555615 9.227801 -1.7487377 -7.9063277 -0.07590857 -... |
25,245,251 | 15-dehydro-prostaglandin E1(1-) is conjugate base of 15-dehydro-prostaglandin E1. It has a role as a human metabolite. It is a conjugate base of a 15-dehydro-prostaglandin E1. | 3.8053694 6.189565 0.06928211 -4.5606675 -0.9160241 -6.338445 -3.8455439 3.8120036 -3.5586796 4.998696 5.3123746 -6.124129 0.17237264 1.3532325 -1.6715374 -3.4867449 4.157607 2.4349873 -10.27385 2.934746 -5.4290113 -7.930244 -2.9198616 -9.698073 -4.3091316 6.77503 3.5224156 10.717647 -2.9354339 -6.2249403 -1.346743 -5.... |
6,951,345 | (S)-2-trans-abscisate is a 2-trans-abscisate obtained by removal of a proton from the carboxy group of (S)-2-trans-abscisic acid. It is a conjugate base of a (S)-2-trans-abscisic acid. It is an enantiomer of a (R)-2-trans-abscisate. | 3.1115656 4.9311666 -1.0180693 -3.9090545 -6.0905027 -3.701042 -4.1180043 0.31480706 -1.7496568 5.9630136 10.983088 -5.111768 3.0540893 6.8149056 3.1090462 -3.9676645 7.369426 -1.2021264 -8.7855625 2.2483995 -0.64740825 -8.811935 -3.931147 -1.818851 -5.0003805 0.17248222 2.0623555 10.419845 -1.9473629 -6.9829698 -2.066... |
50,367 | Buprofezin is a 2-(tert-butylimino)-5-phenyl-3-(propan-2-yl)-1,3,5-thiadiazinan-4-one in which the C=N double bond has Z configuration. It has a role as an insecticide and a member of homopteran inhibitor of chitin biosynthesis. | -0.034767643 2.3686695 -4.7783356 -1.3083397 -6.1200104 -0.56128764 -2.2577264 1.873515 -3.916622 3.011039 4.9056096 -4.324469 2.4482317 6.4389343 1.5282297 -3.031839 4.685891 -0.009656478 -6.947902 3.7298698 -5.1418514 0.51614356 -1.6814395 -4.6942677 -4.3595843 -3.6644895 -0.63996404 7.136694 -1.9923174 -5.4873385 -1... |
23,663,956 | Valproate semisodium is a mixture of valproic acid and its sodium salt in a 1:1 molar ratio. It is used for the management and treatment of seizure disorders, mania, and prophylactic treatment of migraine headache. It has a role as an antimanic drug, an anticonvulsant and a GABA agent. It contains a valproic acid and a... | 2.4204154 2.6837764 1.3345186 -5.345556 -1.3755581 -3.941247 -0.9738195 3.1879985 -6.330532 3.8382304 5.868142 -9.41266 1.8343984 -0.73305273 -2.2493927 -4.5650573 -0.6719457 -0.53627944 -6.027707 0.8484783 -6.857529 -5.5493712 -0.3323092 -7.6042542 -1.9973803 2.3358212 1.4303911 4.7263722 -3.685637 -7.035244 -1.471792... |
20,848,947 | 12alpha-hydroxy-3-oxochola-4,6-dien-24-oate is conjugate base of 12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid. It is a carboxylic acid anion and a steroid acid anion. It is a conjugate base of a 12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid. | 4.6020103 6.604279 -3.5922985 -2.9510393 -5.297548 -8.946331 -6.7279515 0.4137132 0.68195593 10.191 6.2345533 -8.539346 -0.9606433 11.186695 3.285804 -1.1058946 8.173283 -2.3719704 -10.563869 5.6780596 -8.790609 -10.937181 -8.481298 -1.8628356 -7.200651 3.91923 1.0559723 14.711767 -0.49843377 -8.570094 -1.3158994 -0.72... |
10,256,384 | Bistratamide G is a homodetic cyclic peptide that consists of L-valine as the amino acid residue. It is isolated from Lissoclinum bistratum and exhibits antitumour activity against the human colon tumour cell line. It has a role as a metabolite and an antineoplastic agent. It is a homodetic cyclic peptide and a macrocy... | -2.5109358 12.236359 -12.500294 -0.9464781 -6.7201157 -2.1778665 -6.819847 -0.17010215 -0.69042486 2.240246 -0.91786057 -12.680237 -0.44859925 18.386715 -1.1470028 -6.5336156 1.6733961 0.3600597 -14.640091 4.0977387 -9.014964 -6.067692 -3.9646318 -6.386259 -10.158034 1.6970419 -2.854816 9.47546 -4.38657 -5.9567075 1.29... |
2,966 | Debrisoquin is a member of isoquinolines and a carboxamidine. It has a role as an antihypertensive agent, an adrenergic agent, a sympatholytic agent and a human metabolite. | 1.52337 5.3189425 -3.1424673 -2.1805131 -0.08387363 -4.5995107 -7.3724895 1.7633028 -4.432887 3.3388274 4.0640783 -4.6454825 -0.68205935 3.4193442 1.2114699 -1.2078938 2.8406842 0.7813584 -3.643848 3.1366904 -3.231436 2.4410684 -3.4192817 -4.053729 0.5400578 0.62788355 -0.42004952 5.8513527 -1.5167991 -2.3376307 0.0070... |
70,680,377 | N-(2-hydroxyhexacosanoyl)-15-methylhexadecasphing-4-enine is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 26 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine. | 3.6787908 8.549637 3.2690074 -16.435017 1.9867349 -12.168507 -4.9103746 10.475092 -11.39526 6.086798 11.136287 -17.9607 1.070507 -5.0930476 -3.3718345 -6.963047 -4.3192973 8.615441 -19.19777 -0.07850113 -13.076292 -8.241285 -1.2369618 -25.435898 -6.4236603 14.778841 3.4835994 16.722431 -11.18058 -9.589764 4.059498 -10.... |
6,420,174 | N(5)-sulfo-FADH2 is a flavin adenine dinucleotide that is FADH2 bearing an N-sulfo substituent at position 5 of the flavin ring system.. It is a member of sulfamic acids and a flavin adenine dinucleotide. It derives from a FADH2. | 1.7309053 23.49317 -3.3067906 -2.6301472 1.4908233 -25.308327 -9.7211895 14.462889 11.393665 5.333121 15.014643 -22.78407 -5.1015334 26.65955 8.473067 -3.9787838 6.6293764 -1.5049344 -38.50588 15.399532 -18.43649 -14.556726 -16.33181 -10.302107 -13.069282 1.9952828 -2.5744584 16.65571 -5.2956033 -17.70091 1.538459 -0.6... |
11,966,273 | 3,4,4-trimethylhepta-2,5-dienoyl-CoA is a multi-methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3,4,4-trimethylhepta-2,5-dienoic acid. It is an unsaturated fatty acyl-CoA and a multi-methyl-branched fatty acyl-CoA. It derives from a coe... | 6.0666456 19.717188 3.3001184 -6.200959 1.9042069 -25.550005 -2.2870126 14.712251 5.145014 14.938079 18.691769 -13.445797 1.6203021 9.923441 7.856428 -8.831747 12.20429 -2.2993796 -35.98149 16.04753 -19.821438 -19.028141 -18.565807 -19.11265 -19.653267 4.603404 6.8088884 22.938349 -8.254185 -15.847891 -1.1974124 1.1480... |
25,245,586 | 4-amino-2-methyl-5-diphosphonatooxymethylpyrimidine(3-) is trianion of 4-amino-2-methyl-5-diphosphooxymethylpyrimidine arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 4-amino-2-methyl-5-diphosphooxymeth... | 4.0026035 8.707928 0.5984334 -2.2958407 2.4542165 -5.8508677 -3.3413708 6.867122 3.2291045 4.3413453 6.451668 -4.6503034 -0.5529759 6.514107 2.0088296 -4.5315866 0.73212916 0.4021866 -9.556605 3.1719604 -6.333764 -4.8970737 -6.19887 -2.5201156 -6.386655 1.1149209 -1.7044076 5.4876513 -3.2301018 -4.145963 -0.65591025 0.... |
464,205 | Tenofovir (anhydrous) is a member of the class of phosphonic acids that is methylphosphonic acid in which one of the methyl hydrogens is replaced by a [(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy group. An inhibitor of HIV-1 reverse transcriptase, the bis(isopropyloxycarbonyloxymethyl) ester (disoproxil ester) prodru... | 0.24913877 8.880452 -0.24169478 -3.4509752 2.3393164 -7.6802864 -6.149632 6.846356 2.360626 4.020801 6.307775 -9.727789 -1.8738842 8.881085 2.7830138 -0.35804212 -0.26308104 -0.08479543 -13.143166 3.8462136 -8.133971 -2.4626372 -8.920194 -3.5304637 -5.300836 0.7126927 -3.4219496 7.118322 -0.035658628 -6.0524263 2.76615... |
86,583,338 | Bacilysin is a non-ribosomally synthesised dipeptide that consists of L-alanyl and anticapsin units linked by a peptide bond. It has a role as a metabolite. It is a dipeptide, an epoxide, an alicyclic ketone and a peptide antibiotic. It is a tautomer of a bacilysin zwitterion. | 0.67248166 3.9809513 -1.7595948 -3.1996264 -1.5323212 -6.399206 -1.6392558 1.1468309 -0.9128683 1.0246274 2.8182402 -5.5802794 -0.81434095 2.7265222 -1.564843 -1.7449739 1.8418428 -1.5622764 -8.57415 5.021525 -5.755802 -5.5606213 -5.0491858 -3.3183408 -4.3358665 1.7134049 1.6803012 5.2632723 -0.8246871 -4.3209457 1.844... |
67,065,305 | (S)-prasugrel hydrochloride is a hydrochloride obtained by reaction of (S)-prasugrel with one equivalent of hydrochloric acid (the racemic salt is a cardiovascular drug). It contains a (S)-prasugrel(1+). It is an enantiomer of a (R)-prasugrel hydrochloride. | 3.6357179 8.188002 -4.4083776 -3.9144976 -2.6162958 -7.020867 -9.399906 0.7765848 -3.7927976 2.7011395 5.3905745 -5.3705955 -0.24725218 8.925443 0.14529443 -0.30538952 6.0232863 1.0172876 -6.8696055 6.499281 -5.6717253 -0.9894693 -4.1277895 -5.951882 -3.2303817 -1.7233033 0.013768017 10.23799 -1.3247435 -2.6992538 0.41... |
24,755,550 | 2-phenoxy-6-quinolyl triflate is a member of the class of quinolines that is 2,6-dihydroxyquinoline in which the hydroxy group at position 2 has been converted to the corresponding phenyl ether while that at position 6 has been converted to the corresponding triflate ester. It is a member of quinolines and a triflate e... | -3.3994555 6.1243443 -2.9063852 -2.009845 2.6974986 -7.556263 -9.396341 2.3571038 -4.8930645 3.5679271 9.14998 -5.8201637 0.023685642 9.556415 3.2841382 -2.1386344 2.891381 -1.7488048 -12.523076 7.390636 -11.028982 -0.33150482 2.4139702 -8.002436 -3.0269783 -1.9164952 -1.311946 7.444276 -1.4856246 -3.0815167 -3.8018546... |
54,750,158 | 1,4-dihydroxy-6-naphthoate is a monocarboxylic acid anion that is the conjugate base of 1,4-dihydroxy-6-naphthoic acid, arising from deprotonation of the carboxy group. It is a conjugate base of a 1,4-dihydroxy-6-naphthoic acid. | -1.8930068 3.143264 -2.302706 -1.9366579 -0.20720942 -6.3443327 -3.8291626 3.233676 -1.2645452 1.6884171 4.157646 -5.188318 0.15865354 5.377331 3.6978922 -0.79445386 3.0697 0.29886132 -6.6237507 2.9976864 -3.4797468 -3.5625591 0.6696338 -5.1355815 1.6777797 -0.5689029 -0.51230836 4.6857758 -2.4478202 -2.9004383 -1.8220... |
3,082,163 | 1-stearoyl-2-myristoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 32:0 in which the acyl group specified at positions 1 and 2 are stearoyl and myristoyl respectively. It is a phosphatidylcholine 32:0 and a tetradecanoate ester. It derives from an octadecanoic acid. | 6.220625 9.633727 4.4124904 -11.9963875 7.634222 -10.583648 -4.670626 11.162154 -8.287936 6.2325554 13.453622 -14.905557 2.9556556 -2.2090087 -2.6811147 -9.327968 -3.6956885 10.204899 -20.653893 -0.10827283 -10.403934 -8.940104 -0.34571707 -21.177649 -7.929642 13.955302 -1.0778011 17.39863 -11.675214 -12.824613 0.88860... |
11,870,241 | Hyodeoxycholate is a bile acid anion that is the conjugate base of hyodeoxycholic acid. It has a role as a human metabolite and a mouse metabolite. It is a conjugate base of a hyodeoxycholic acid. | 7.2728233 5.55263 -0.5950614 -3.904655 -4.8634334 -7.873072 -4.6116695 0.5143458 1.9939507 9.619815 6.3968863 -7.304813 -2.2111032 9.034839 0.47103068 0.5519664 9.192294 -3.4534922 -10.649344 6.529006 -9.345846 -9.893152 -9.677579 -3.080352 -10.476599 4.2130795 3.1007636 16.351273 -0.6163992 -7.190675 0.56662905 1.2417... |
91,865,745 | 1-tetradecanoyl-2,3-dihexadecanoyl-sn-glycerol is a triacyl-sn-glycerol in which the 1-acyl group is tetradecanoyl while the 2- and 3-acyl groups are hexadecanoyl. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 46:0. It derives from a tetradecanoic acid and a hexadeca... | 6.3805285 10.013346 4.8973937 -16.22041 4.275129 -10.666855 -7.370347 13.555607 -11.84132 6.9152822 12.816042 -17.478529 3.756112 -9.922041 -5.586404 -9.7853365 -2.8544042 13.945132 -19.505163 -3.124205 -11.629015 -6.138549 2.8803875 -28.483135 -4.7588406 15.788929 0.31860027 18.052814 -14.209076 -12.357835 2.6530197 -... |
5,287,708 | L-aspartic acid 4-semialdehyde betaine is the betaine obtained by transfer of a proton from the carboxylic acid group to the amino group of L-aspartic acid 4-semialdehyde. It is a tautomer of a L-aspartic 4-semialdehyde. | -0.032517917 1.4808495 1.22 -1.3722203 -1.9476678 -3.773679 -0.46793848 1.6688328 -2.2949667 2.5787034 4.1966796 -2.508154 0.22617072 -0.47921398 -1.0667038 -1.5243648 -1.4240384 0.9135607 -2.6560352 0.4875864 -3.8198702 -2.759653 -2.7116945 -2.349079 -1.2609042 1.9409359 1.5993458 1.8112946 -0.43733165 -2.218885 -1.02... |
134,692,066 | Hapten OTAe is a synthetic phenylalanine derivative derived formally from the mycotoxin ochratoxin A by amide formation between its carboxy group and 6-aminohexanoic acid. It has a role as a hapten. It is a diastereoisomeric mixture, a N-acyl-L-phenylalanine, a member of isochromanes, a monocarboxylic acid amide, an or... | -0.75821275 8.514601 -2.6943977 -8.684395 0.5831217 -10.497507 -6.9246683 5.666585 -3.389198 2.0636616 7.937186 -8.086666 -0.25688294 5.2415504 2.8157554 -3.8188407 6.126617 1.6073757 -15.152971 6.7031784 -8.728322 -8.610937 -2.6354344 -11.02833 -1.2153748 2.3577218 3.1048045 10.871639 -3.8697078 -8.276656 -1.0411984 -... |
69,226 | 5-formylsalicylic acid is a monohydroxybenzoic acid in which a benzoic acid nucleus is substituted at positions 2 and 5 by a formyl group and an hydroxy group respectively. It is a member of benzaldehydes, a monohydroxybenzoic acid and a member of phenols. It derives from a salicylic acid. | -1.2796365 2.986995 -1.7785302 -1.4284438 -0.3682275 -4.3020635 -2.2895312 2.5734987 -1.2533591 1.171285 3.8293507 -4.225396 1.2966925 4.195149 2.6997013 -0.5888832 2.948858 0.6034109 -5.480503 3.0369093 -2.387788 -3.0173774 0.17480642 -4.289538 0.022215575 -1.0939491 0.7636175 4.283271 -1.9583162 -2.4047575 -0.4058044... |
439,467 | 1-amino-1-deoxy-scyllo-inositol 4-phosphate is a scyllo-inositol phosphate having a monophosphate group at the 4-position as well as the hydroxy group at the 1-position replaced by an amino group. It is a conjugate acid of a 1-ammonio-1-deoxy-scyllo-inositol 4-phosphate(1-). | -0.19869317 7.191379 0.055107504 0.9530264 0.6183789 -11.762296 1.4664519 0.5398621 5.521827 2.6614554 0.049407497 -4.010251 -5.4979696 5.434278 1.3611892 0.6480708 3.2893157 -3.4564562 -13.7726965 7.3033075 -4.4544363 -8.691832 -5.976066 -1.7928836 -6.105013 2.75887 0.5132541 2.86752 0.9166976 -2.2257934 0.14881429 0.... |
119,432 | Ammonia-(13)N is a (13)N-modified compound that is ammonia that has a (13)N isotope as the nitrogen atom. (13)N decays with a half-life of ten minutes to (13)C, emitting a positron. Used in diagnostic Positron Emission Tomography (PET) imaging. It has a role as a radioactive imaging agent. | -0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05... |
5,195,771 | 3-amino-5-phenylpentane is a phenylalkylamine that is benzene in which one of the hydrogens is substituted by a 3-aminopentyl group. It is a member of benzenes, a phenylalkylamine and a primary amino compound. | -0.093941465 2.9594612 -0.44243222 -2.8009858 1.3296266 -3.5469165 -4.237044 1.9249531 -4.626355 2.0478647 2.3865862 -4.639061 0.79064673 2.1421702 0.469652 -2.565278 -0.18790355 0.07752678 -3.9225094 1.9715111 -3.428897 -0.9589078 -0.7380192 -4.250994 -0.12265458 0.76293194 -0.31099063 3.376886 -1.7882038 -2.9354787 -... |
5,460,730 | Benzene-1,3,5-tricarboxylate(2-) is a tricarboxylic acid dianion. It is a conjugate base of a benzene-1,3,5-tricarboxylate(1-). It is a conjugate acid of a benzene-1,3,5-tricarboxylate(3-). | -0.6213342 3.2802408 -0.62147653 -3.115008 -2.9088945 -6.510146 -1.6109643 3.8364658 0.3388996 1.7234604 3.245975 -3.5440245 -0.93427503 1.1190933 1.8774093 -1.5849783 1.9246974 -0.17739823 -3.5388775 3.2915013 -4.009499 -4.766956 -1.1913085 -5.615023 0.9115919 0.3421133 0.22926417 3.622632 -2.1594443 -5.4003253 -2.190... |
3,017,629 | 3-methylundecanoic acid is a methyl-branched fatty acid that is undecanoic acid bearing a methyl substituent at position 3. It is a methyl-branched fatty acid, a branched-chain saturated fatty acid and a medium-chain fatty acid. It derives from an undecanoic acid. It is a conjugate acid of a 3-methylundecanoate. | 1.0243101 1.5604659 -0.087205924 -4.1439 0.60942745 -2.968897 -0.7741185 2.8100324 -3.4743762 1.7898254 1.9902707 -6.156889 0.67178404 -0.61086524 -1.075949 -2.4713674 -0.7704546 0.9511792 -5.1420946 0.6321168 -3.80977 -2.7714322 0.15225546 -6.5523133 -1.5776412 2.3485942 0.5259057 5.2356486 -3.280316 -3.752021 0.26917... |
20,849,088 | Coproporphyrin III(4-) is a cyclic tetrapyrrole anion obtained by deprotonation of the four carboxy groups of coproporphyrin III; major species at pH 7.3. It is a conjugate base of a coproporphyrin III. | 3.223691 10.237863 -2.1765342 -10.488314 -6.486281 -7.395136 -8.176543 9.296016 0.07386185 2.6721861 5.9656706 -14.407782 6.2566533 23.801453 2.4061675 -14.876841 9.533749 0.5337529 -14.51756 6.3414397 -10.749997 -10.763142 -4.3309946 -18.41178 -6.0416284 4.454662 4.335397 16.811459 -8.716479 -9.547324 -9.126877 -2.869... |
131,708,344 | 2-hydroxybutanoyl-CoA(4-) is a short chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxybutanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-hydroxybutanoyl-CoA. | 8.08699 19.929466 6.331938 -7.4762907 5.4291472 -24.958397 -4.7674417 15.070813 5.419137 12.77831 16.86848 -13.764468 -1.6622252 7.535729 5.192274 -10.344426 4.7893076 -1.9467907 -30.836887 12.651387 -22.146357 -18.739393 -17.929684 -15.566516 -17.224 6.7080555 4.668835 16.306026 -8.041239 -15.225328 -0.9347824 -3.1340... |
3,261 | Estazolam is a triazolo[4,3-a][1,4]benzodiazepine having a phenyl group at position 6 and a chloro substituent at position 8. A short-acting benzodiazepine with general properties similar to diazepam, it is given by mouth as a hypnotic in the short-term management of insomnia. It has a role as an anxiolytic drug, an an... | -1.7186674 7.461555 -3.1445076 -3.2439132 2.2396047 -5.7028494 -11.699323 3.0109134 -3.573796 1.5497012 5.1348257 -5.71007 0.343877 8.413464 2.988227 -1.2295299 2.1463606 2.671181 -8.312687 4.640644 -5.1630106 0.9603942 -1.3325937 -5.9581904 -0.3407853 -0.42989668 -3.0599236 5.3291736 -1.5785128 -5.1031938 -1.2711495 0... |
5,282,258 | (2Z)-3-bromohept-2-enoic acid is a hept-2-enoic acid carrying a bromo- substituent at C-3. It is a monounsaturated fatty acid, a 2-heptenoic acid and a bromo fatty acid. It derives from an (E)-hept-2-enoic acid. | 0.36220023 0.34348944 -0.11963633 -1.4460088 -1.5741953 -1.5337551 -0.5002069 1.6560001 -2.5229967 1.9855247 2.681848 -3.009108 1.5281578 -0.97093755 0.20259427 -1.6931254 1.4620855 -0.12284672 -3.7133062 0.42075455 -2.1825716 -1.7158705 0.345946 -4.575735 -1.4138921 1.128196 0.39954638 4.3436146 -1.735302 -3.1512284 -... |
86,289,313 | L-3-oxoalanine zwitterion is an amino acid zwitterion obtained by transfer of a proton from the amino to the carboxy group of L-3-oxoalanine; major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a L-3-oxoalanine. | -0.021111302 1.5356158 0.35394374 -1.3432727 -2.608911 -3.0508132 -0.18168345 1.2420847 -1.6635854 1.4577438 3.2653105 -1.9045913 0.24468467 -0.6094613 -1.1200879 -1.5557195 -1.2213174 0.22559571 -2.3883073 0.5711397 -3.440431 -2.2987676 -2.0961483 -1.4617077 -1.5720503 0.8668724 1.156314 1.084591 -0.17690985 -2.052129... |
75,834 | P-nitrophenyl butyrate is a butyrate ester resulting from the formal condensation of the hydroxy group of 4-nitrophenol with the carboxy group of butyric acid. It is a butyrate ester and a C-nitro compound. It derives from a 4-nitrophenol. | 1.3046143 5.669021 0.5732826 -2.8123307 0.9691089 -5.875598 -4.6679 3.299772 -2.6278224 2.3023992 6.287855 -4.9471493 1.63241 1.590896 0.9562566 -2.178128 -0.4874219 0.45057577 -5.410351 2.4893234 -4.388811 -3.299258 0.25984284 -4.990307 -1.8234067 -0.74179375 -0.55225974 4.275643 -2.9793851 -3.9433713 -1.777837 -2.335... |
114,862 | Estra-1,5(10)-diene-3,4,17-trione is an o-quinone resulting from the formal oxidation of the dihydroxyphenyl moiety of 4-hydroxyestrone. It has a role as a human metabolite. It is a member of orthoquinones, a 17-oxo steroid and a 3-oxo-Delta(1) steroid. | 3.7415032 5.764597 -5.4995456 -0.59614843 -4.2965636 -4.083233 -6.493848 -1.104492 1.3927598 5.967049 5.4288 -5.267406 -0.32855988 12.505685 1.9544142 -0.52808607 8.203282 0.7174973 -7.689607 4.5999136 -4.7737904 -6.415608 -5.849929 -0.19404769 -3.5674622 -0.200379 -0.8556102 11.548903 0.045941297 -4.8309803 0.01713575... |
24,360 | Camptothecin is a pyranoindolizinoquinoline that is pyrano[3',4':6,7]indolizino[1,2-b]quinoline which is substituted by oxo groups at positions 3 and 14, and by an ethyl group and a hydroxy group at position 4 (the S enantiomer). It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an antineoplastic agent, a ... | 0.82818437 8.086687 -3.8619668 -3.32604 -3.0749135 -5.662301 -8.866782 3.3501804 -0.41349596 2.6631236 7.1343236 -8.60434 -0.055645555 13.032918 2.845463 -1.8159115 6.935854 3.6119998 -9.888927 4.209341 -3.9067647 -3.2802312 -3.6777203 -4.0131526 -1.7057816 -2.3596609 -2.8659286 8.893855 -2.3285651 -4.570026 1.1212823 ... |
46,878,515 | 3'-O-methyltricetin(1-) is the conjugate base of 3'-O-methyltricetin arising from selective deprotonation of the 7-OH position; major species at pH 7.3. It is a conjugate base of a 3'-O-methyltricetin. | -3.594049 1.8533897 -0.99277997 -3.168128 -0.5196114 -8.674597 -6.3687296 2.5663848 0.32484686 1.2877007 9.142334 -10.315164 0.2043445 13.645811 8.704314 -0.7686279 5.9147534 -0.18381779 -12.993029 5.494297 -3.8963118 -6.5810604 1.5918993 -5.7792754 1.8766361 -0.15931438 -1.9354484 7.9897 -3.5016067 -2.584253 -0.442108... |
4,488,712 | 3-isopropenyl-6-oxoheptanoate is a 6-oxo monocarboxylic acid anion that is the conjugate base of 3-isopropenyl-6-oxoheptanoic acid; major species at pH 7.3. It derives from a heptanoate. It is a conjugate base of a 3-isopropenyl-6-oxoheptanoic acid. | 0.31492913 1.3370844 0.04520394 -4.2794566 -3.320993 -3.5858772 -0.33791706 2.0392969 -2.2055738 4.051872 1.2788967 -3.1514084 0.68126017 -0.36357352 -0.95682526 -2.8575356 1.7368944 -1.6384565 -3.360584 0.57516 -3.2936566 -4.6473694 -3.168595 -4.8330674 -2.0100439 0.45059028 2.868048 5.951815 -0.96812826 -3.2001154 -1... |
10,398,656 | Alpha-cadinol is a cadinane sesquiterpenoid that is cadin-4-ene carrying a hydroxy substituent at position 10. It has a role as a plant metabolite, a fungicide and a volatile oil component. It is a cadinane sesquiterpenoid, a carbobicyclic compound, a tertiary alcohol and a member of octahydronaphthalenes. | 3.1206136 2.8300076 -2.711691 -1.8892648 -3.5990903 -1.7607847 -3.7926078 -1.19945 0.2922538 4.3557606 2.740258 -4.2167873 -0.49532118 9.109245 1.2631967 0.28692797 4.8779807 -2.218258 -5.7211757 4.298977 -4.6373343 -5.2169414 -5.3467135 -0.44334778 -4.675023 1.5515159 -0.2672623 9.449467 -0.06416453 -3.724324 2.201732... |
91,773 | Tebufenozide is a carbohydrazide that is hydrazine in which the amino hydrogens have been replaced by tert-butyl, 3,5-dimethylbenzoyl and 4-ethylbenzoyl groups respectively. It is an insecticide used widely against caterpillars. It has a role as a xenobiotic, an environmental contaminant and an ecdysone agonist. It der... | 0.3528213 2.568931 -2.9035354 -4.834359 -3.0077662 -3.3287394 -3.9498267 5.764883 -4.9609528 4.551432 7.7621374 -7.047708 3.7394633 7.124867 4.39541 -3.7844481 6.816138 -0.22054873 -9.079944 3.8942423 -5.4395 -4.365644 1.4122415 -8.681684 -0.39247 -0.7298925 1.4220058 10.021424 -4.7338767 -7.6633663 -0.047145106 -1.817... |
72,715,782 | Beta-D-Manp-(1->3)-beta-D-Manp-(1->3)-alpha-L-Rhap-(1->3)-beta-D-Glcp is a linear tetrasaccharide consisting of two beta-D-mannose residues, an alpha-L-rhamnose residue and a beta-D-glucose residue (at the reducing end), joined by sequential (1->3), (1->3) and (1->3) linkages. | -3.3937728 12.116024 6.591002 -0.1292296 1.0309429 -31.728085 3.3174343 -1.6108983 19.76454 6.07825 -2.2116442 -8.429947 -16.745375 14.226371 8.689333 -3.6119325 9.071372 -12.960044 -39.283783 17.875664 -9.116784 -22.883835 -16.720133 -7.026545 -15.244623 4.394046 2.2012944 9.133754 3.1972287 -8.252112 3.5806682 -1.911... |
25,244,870 | N(6)-hydroxy-L-lysine zwitterion is zwitterionic form of N(6)-hydroxy-L-lysine having an anionic carboxy group and a cationic amino group; major species at pH 7.3. It is a tautomer of a N(6)-hydroxy-L-lysine. | 0.4199919 1.429152 2.0313938 -4.0472856 0.41755247 -4.1543097 -0.40675926 2.4917316 -2.3530555 2.124166 3.8656704 -4.1646724 0.20498484 -2.2208426 -1.0357093 -2.3460014 -2.9589653 0.5113952 -2.674387 0.94632244 -5.323204 -3.511699 -3.096699 -5.4909163 -0.70160383 3.701363 2.2377737 1.846935 -1.3411226 -3.1983113 -0.789... |
53,262,282 | 5-dehydro-4-deoxy-D-glucarate(1-) is a dicarboxylic acid monoanion obtained by removal of a proton from one of the carboxylic acid groups of 5-dehydro-4-deoxy-D-glucaric acid. It derives from a D-glucarate(1-). It is a conjugate base of a 5-dehydro-4-deoxy-D-glucaric acid. It is a conjugate acid of a 5-dehydro-4-deoxy-... | 0.967638 4.3628883 1.9781615 -2.9182 -4.0690613 -7.4841747 -0.89295894 1.9826708 -1.5532614 2.0302677 3.5185556 -4.5507703 -0.34696755 -1.6056969 -1.562686 -2.0019107 -1.870253 -0.31258142 -4.988456 2.4229777 -5.4536376 -6.1955776 -2.0088494 -4.6051164 -2.4634984 2.2104907 2.8395607 2.9380736 -1.8498967 -4.9820356 -2.0... |
6,426,903 | O-valeroylcarnitine is a C5-acylcarnitine in which the acyl group specified is valeroyl. It has a role as a metabolite. It derives from a valeric acid. | 0.59886307 1.7508843 1.1345966 -3.5274706 2.0909674 -4.945897 -1.8253034 1.4119872 -3.3901176 1.8445688 4.7276797 -5.0863137 0.94141114 1.9791038 -0.62044615 -3.2461267 -1.2975657 0.40816945 -8.168755 1.4495815 -3.2047458 -5.0396457 0.2895111 -3.910152 -2.3232765 2.9959323 0.023667369 6.399692 -2.1244113 -6.6894703 -0.... |
9,898,272 | (1R,2S,1'R,2'S)-doxacurium chloride is the dichloride salt of (1R,2S,1'R,2'S)-doxacurium. It is a chloride salt, a quaternary ammonium salt and a diester. It is an enantiomer of a (1S,2R,1'S,2'R)-doxacurium chloride. | -7.2457395 8.09049 -0.03297454 -5.5397167 -2.8793433 -14.672932 -20.847776 -9.942385 -1.1091951 4.3407116 28.364391 -26.728481 0.23346184 42.796337 15.9445505 1.4691293 15.581074 3.553458 -30.612963 23.654673 -3.375239 -4.4767866 1.7765659 -20.223812 -9.027083 2.0731149 -9.46761 37.7777 -7.412737 -3.3778129 13.149623 -... |
307,904 | 1,5-diaminotetrazole is a member of the class of tetrazoles that is 1H-tetrazole substituted by amino groups at positions 1 and 5 respectively. It has a role as a metabolite. It is a member of tetrazoles and an aromatic amine. It derives from a hydride of a 1H-tetrazole. | 0.49103567 2.9004521 -1.8317091 -0.8698703 0.5892319 -1.0038819 -3.6591485 1.3542151 0.04341048 2.051026 2.089214 -3.2280462 0.4209927 2.6738687 0.5200794 -1.4298329 0.89671564 -0.43799305 -3.986723 1.5713025 -0.8971997 0.3883146 -2.4130452 -1.194842 -2.2435596 0.035948917 -1.523768 0.6963378 -0.57581985 -2.4210858 0.3... |
6,602,503 | Alpha-D-Galp-(1->6)-alpha-D-Glcp is a glycosylglucose consisting of alpha-D-galactopyranose and alpha-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It derives from an alpha-D-glucose and an alpha-D-galactose. | -1.4374859 6.573245 3.9174402 0.4244218 0.8858209 -17.233475 1.5534585 -0.8578303 10.702007 3.0443606 -1.4710854 -5.0317535 -7.988377 6.8271456 3.8830383 -1.3760723 4.33039 -6.55914 -20.563519 9.076386 -4.3029375 -12.541453 -8.776035 -4.339678 -8.220132 2.6491082 1.5448529 4.2589564 1.7237074 -4.840096 1.367829 -0.6607... |
92,136,205 | Alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)]-alpha-D-GalpNAc is a branched amino oligosaccharide that is an undecasaccharide derivative in which two N-acetyl... | -15.162187 36.672806 16.762772 -8.926804 -5.7339835 -92.73329 10.203852 -1.1460001 50.522705 21.575054 5.254757 -22.617586 -39.944622 19.472359 20.098724 -9.611306 25.733862 -39.934597 -108.44944 55.00832 -28.894371 -80.0121 -55.63112 -26.789976 -37.62084 12.129961 20.453318 33.616314 5.9308124 -35.28328 14.287125 -18.... |
51,351,701 | N-carboxy-L-methionine(2-) is an N-acyl-L-alpha-amino acid anion derived from N-carboxy-L-methionine(2-) by removal of a proton from each of the carboxy groups. Major species at pH 7.3. It is a dicarboxylic acid dianion and a N-acyl-L-alpha-amino acid anion. It is a conjugate base of a N-carboxy-L-methionine. | 0.40378803 1.4787316 2.0182226 -3.61563 -0.43492627 -5.144874 -0.6287392 1.274698 -2.1256633 1.93114 2.5741942 -2.954627 0.39792776 -0.88907313 -0.48364818 -2.3768785 -0.9681598 -1.605025 -2.5484254 1.9041425 -4.974164 -3.6704113 -3.4611545 -5.0104074 -1.7398443 2.7878542 2.323131 3.282623 -2.0772078 -4.7451653 -2.0748... |
9,840,292 | 4-O-beta-D-glucosyl-trans-4-coumaric acid is a 4-O-beta-D-glucosyl-4-coumaric acid in which the double bond has trans-configuration. It has a role as a plant metabolite. It is a conjugate acid of a 4-O-beta-D-glucosyl-trans-4-coumarate. | -0.6089025 6.539892 1.8288991 -2.5657945 0.5118572 -13.79683 -3.1848798 1.5208063 2.2901258 3.1643124 5.1229944 -6.579393 -2.0436752 6.259971 4.398346 -1.9461113 3.7749918 -3.1200776 -15.6107025 7.9303126 -4.7390604 -7.9044166 -4.2586756 -7.892863 -4.932355 0.7716233 2.2061858 7.8506927 -1.3601573 -4.9525075 0.23837587... |
52,922,058 | N-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-L-glutamic acid is an N-(long-chain-fatty-acyl)-L-glutamic acid in which the acyl group is specified as (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl. It has a role as a marine metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. | 3.2892628 10.862008 1.1482298 -8.928039 -3.3354816 -8.523993 -6.933906 1.7717663 -13.728825 9.029297 16.519382 -8.911121 6.0607634 1.1815157 2.2901654 -5.4586296 7.4673777 6.830986 -15.118285 5.096251 -1.6517651 -3.4023736 0.36147568 -11.531517 -6.9921837 6.519542 4.303672 13.408482 -6.6105385 -9.668712 -0.7255075 -8.2... |
24,796,778 | Decylsulfamate is an organic sulfamate oxoanion that is the conjugate base of decylsulfamic acid. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of a d... | 0.8310073 1.1321566 0.73990613 -3.4931576 2.7022452 -3.713258 -1.9996533 4.2329264 -3.3037937 2.9064677 5.328348 -5.234732 -0.23481825 -1.5731065 0.7747747 -4.154421 -2.175897 1.6152542 -6.222264 0.4727811 -5.71571 -2.8315785 -0.0013685524 -7.2459984 -0.6544136 3.283173 0.99604994 3.748118 -5.1841846 -3.1469767 -0.6283... |
194,197 | (+)-bornyl diphosphate is a monoterpenyl phosphate that is the O-diphospho derivative of (+)-borneol. It is a bornane monoterpenoid and a monoterpenyl phosphate. It derives from a (+)-borneol. It is a conjugate acid of a (+)-bornyl diphosphate(3-). It is an enantiomer of a (-)-bornyl diphosphate. | 4.7047005 6.4637966 -0.52919126 0.12979743 -0.6987546 -6.019789 1.4742389 3.7407794 4.4786725 5.0711308 6.8955803 -4.0364275 -2.6000574 6.7203 1.7178018 -0.54805505 7.7495646 -0.94668394 -9.400071 5.928503 -4.664574 -8.539219 -7.4395094 0.5660211 -6.987445 0.9889024 -0.57778704 9.001564 -1.5745265 -4.1971126 -0.0359188... |
5,259,869 | Hydrogensquarate is a carbon oxoanion which is a monoanion obtained by the deprotonation of one of the hydroxy groups of squaric acid. It is a conjugate base of a squaric acid. It is a conjugate acid of a squarate. | -0.33612055 1.2719086 -1.7769561 -0.804425 -1.7831608 -2.8260534 -0.8019086 1.4831467 2.080699 -0.12879659 2.5384667 -3.3111725 -1.0223229 3.686592 0.87046194 0.14818898 2.6749036 -0.22160256 -4.753121 0.6010705 -1.6514881 -3.832892 -0.4062215 -1.1257365 0.37794718 -1.262177 0.32883802 2.7944613 -0.7587117 -1.1652397 -... |
56,927,940 | 2beta-hydroxy-ent-isokaurene is an ent-kaurane diterpenoid in which the ent-kaurane skeleton has a double bond at C-15 and carries a beta-configured hydroxy group at C-2. | 7.340551 4.3638678 -0.9494401 -3.1129732 -4.334209 -1.4203367 -3.224451 -0.94783276 1.9152429 6.9114256 7.913411 -5.4859934 -2.4628878 10.826984 2.972507 0.8695768 12.851975 -2.941982 -7.163553 5.3527365 -2.0512872 -9.565861 -6.8237185 0.9542069 -5.8454146 2.424046 0.80927336 11.272779 -0.015507583 -5.182626 2.5200846 ... |
1,712,087 | (2S,4R)-rose oxide is a rose oxide that has S configuration at position 2 and R configuration at position 4. Also known as (-)-cis-rose oxide, it is responsible for the characteristic fragrance of roses. It has a role as a fragrance and a plant metabolite. It is an enantiomer of a (2R,4S)-rose oxide. | 1.623759 1.1626468 -1.2501876 -1.2818681 -2.9685104 -1.1539282 -3.4785738 -0.3802234 0.3172312 3.3247588 2.153086 -0.10039168 -0.6255048 4.007649 0.9390514 0.4994538 3.6403008 -0.7674156 -4.4422355 0.7541472 -1.0941972 -2.5576324 -3.4930954 -1.7020401 -3.63586 -1.3470148 0.14648932 6.9854536 0.25474653 -1.3713646 1.637... |
3,083,630 | Pseudobrucine is a monoterpenoid indole alkaloid that is brucine in which the hydrogen at position 16 has been replaced by a hydroxy group. It has a role as a plant metabolite and a human xenobiotic metabolite. It is a delta-lactam, a hemiaminal, a monoterpenoid indole alkaloid, an organic heteroheptacyclic compound an... | 1.8606614 7.3097334 -3.1584725 -1.1972451 -4.4303727 -8.528177 -11.884897 -2.192602 3.4229167 5.601142 7.6926794 -8.344281 -2.2663653 16.999151 3.9881954 2.9214127 10.592616 0.99933624 -8.724287 8.878147 -3.1273994 -3.6039917 -9.110212 -4.176544 -6.3568816 0.34522283 -1.4628094 14.573543 -2.6268766 -3.9266531 4.0396028... |
158,005 | 3alpha,7beta-dihydroxy-12-oxo-5beta-cholanic acid is an oxo-5beta-cholanic acid that is ursodeoxycholic acid carrying an additional oxo substituent at position 12. It is an oxo-5beta-cholanic acid, a 12-oxo steroid, a 7beta-hydroxy steroid and a 3alpha-hydroxy steroid. It derives from an ursodeoxycholic acid. It is a c... | 5.7400165 6.3027396 -2.6750576 -2.7946799 -4.8897285 -8.409636 -3.799011 0.86669 3.1736703 8.372047 4.4856567 -7.228676 -2.5645535 9.83285 0.7200841 0.9594329 10.93325 -3.198249 -12.029098 6.692589 -7.5186925 -10.495442 -8.336425 -2.8063245 -9.11266 3.00551 2.9251914 15.251688 -1.5705876 -7.265459 0.35669798 1.4081851 ... |
21,606,996 | Beta-D-GlcpNAc-(1->2)-beta-D-Glcp is an amino disaccharide consisting of an beta-D-glucose residue having an N-acetyl-beta-D-glucosaminyl residue attached at the 2-position. It is an amino disaccharide and a glycosylglucose derivative. | -3.0156384 5.680421 3.5641904 -0.6514531 0.38321427 -17.42313 2.1000037 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.971242 4.9054356 4.046767 -2.160803 4.6214666 -8.015485 -20.141573 9.490171 -4.8084917 -13.491926 -9.85235 -4.6197805 -7.0799866 1.8131328 2.7582636 5.114798 1.3561684 -5.438837 2.2072089 -1.8... |
102,571,785 | 8-HETE(1-) is an icosanoid anion that is the conjugate base of 8-HETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a hydroxy fatty acid anion. It is a conjugate base of an 8-HETE. | 5.15024 8.346677 1.9233282 -6.3688135 -2.5554836 -5.75349 -6.2584634 3.0512834 -9.217099 7.119866 10.9202795 -6.012604 4.507589 1.8736291 1.2446071 -4.8016458 4.5018463 5.2691064 -11.923184 2.6588962 -3.2261803 -3.8008952 -0.69949174 -9.635175 -5.6161003 5.6181045 4.3976326 11.41853 -5.332226 -6.7758636 -1.0799738 -5.6... |
151,066 | 3-hydroxy-3-methyloxindole is a methylindole that is 1,3-dihydro-2H-indol-2-one substituted by methyl and a hydroxy group at position 3. It is a methylindole, a member of oxindoles and a member of hydroxyindoles. | -0.9572089 4.079017 -1.9903071 -0.33801067 -1.5669707 -2.7572775 -3.0041177 0.42170355 -0.077666044 0.67912763 2.6050735 -2.4450283 0.6436744 3.9631717 1.3856776 -0.51703966 2.8156266 1.8359522 -4.2509274 1.0984 -1.005654 -2.2276483 0.15317523 -1.1526997 -0.49598655 -1.261199 -1.2039462 3.0980868 -1.3948503 -3.6333628 ... |
131,953,108 | All-trans-4,18-dihydroxyretinoic acid is a retinoid that consists of all-trans-retinoic acid bearing two hydroxy substituents at positions 4 and 18. It is a retinoid, a dihydroxy monocarboxylic acid and a secondary allylic alcohol. It derives from an all-trans-retinoic acid. It is a conjugate acid of an all-trans-4,18-... | 5.361905 5.5910788 1.1200707 -6.4254417 -5.4945903 -6.1045585 -7.013942 0.5097453 -4.0088367 7.7786913 13.007638 -6.9481797 4.7764254 7.6058383 4.891739 -4.8675036 8.98474 -1.4949355 -11.603083 4.3844404 -1.3717153 -8.992533 -4.210535 -7.7029824 -8.016435 1.6583796 6.731024 15.693472 -3.1065984 -8.685128 -0.95890045 1.... |
86,289,375 | Mugineate(1-) is a tricarboxylic acid anion that is the conjugate base of mugineic acid. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a mugineic acid. It is a conjugate acid of a mugineate(2-). | 4.037763 5.3142176 3.0624886 -5.2746196 -4.969678 -7.944211 -2.4941394 3.300119 -2.3544192 3.4502099 5.226443 -4.640754 0.9849416 -1.7352952 -1.9171848 -2.5161126 -1.9076488 0.30440524 -3.541457 3.7026925 -8.88285 -6.376148 -7.283895 -8.170878 -4.0416803 3.9188912 2.8609285 5.1601787 -3.332557 -5.072308 -1.2762446 -6.2... |
5,464,391 | Pradimicin B is a member of the class of prodimicins that is isolated from the cultured broth of Actinomadura hibisca No. P157-2 (ATCC 53557). It is an aromatic ether, a polyphenol, a secondary alcohol, a monosaccharide derivative, a polyketide, a pradimicin and a L-alanine derivative. It derives from a D-alanine. | -4.5321407 8.879901 -5.059385 -6.3880897 -2.21543 -16.91786 -3.0406609 2.2980347 6.2160244 0.77849156 11.263 -15.055658 -3.0570767 19.585867 10.680732 -0.08943771 11.214732 -2.462685 -28.558138 12.485219 -6.850028 -18.82033 -2.3790152 -10.456775 -2.9041388 0.82400614 2.2031288 17.105825 -2.546959 -9.979939 3.0231566 -2... |
91,825,699 | Alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp is a branched amino heptasaccharide comprising N-acetyl-alpha-D-galactosamine, beta-D-galactose, N-acetyl-beta-D-galactosamine, alpha-D-galactose, beta-D-galactose and D-glucose residues l... | -7.901317 20.169147 11.351302 -1.7023243 1.8666501 -56.02239 6.6279883 -1.7126832 34.208115 12.22347 -1.6751087 -13.978046 -28.115501 19.929525 15.280772 -8.152111 15.56982 -24.759108 -67.85824 32.16809 -16.540142 -41.95578 -31.416842 -13.556713 -25.649246 6.4751406 6.624521 17.425762 4.724301 -16.370718 7.0544834 -5.1... |
160,663 | 3-ureidoisobutyric acid is a ureidocarboxylic acid that is 2-methylpropanoic acid substituted by a carbamoylamino group at position 3. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a 3-ureidoisobutyrate(1-). | -0.7148314 1.9943098 -1.1620458 -3.0948505 -0.73665714 -3.5650067 -0.5508654 1.9440647 -2.113249 1.3665767 2.1563058 -3.9160235 0.83489215 -2.7120237 -0.66924345 -2.2876015 -0.26133054 -1.1942508 -4.63161 1.8872812 -2.8102124 -2.8887954 -1.2386897 -3.5076058 -1.1665467 0.84635353 1.9841022 2.109796 -1.8498169 -3.136069... |
21,941,690 | 3-oxocyclopentanecarbonitrile is an alicyclic ketone that is cyclopentanone substituted at position 3 by a cyano group. It is an alicyclic ketone and an aliphatic nitrile. | 1.7814445 1.8413252 -1.7285526 0.4280849 -1.4958259 -0.404821 -2.504684 -0.946179 0.50706446 1.2435489 0.69226867 -0.3700259 0.26352686 2.9718537 -1.1420153 -0.47211933 3.6986914 0.60315454 -3.5102124 2.51347 -0.75143266 -0.1474779 -2.6297135 -0.94283915 -2.074094 -0.031943675 -0.53396106 3.9515111 0.10526697 -1.742313... |
37,193 | Difenoxin hydrochloride is the hydrochloride salt of difenoxin. It has similar actions and uses to diphenoxylate hydrochloride, being administered for the symptomatic treatment of acute and chronic diarrhoea. In an attempt to discourage abuse (at high doses, difenoxin acts like morphine), preparations usually contain s... | 2.6846857 9.482493 0.4622929 -4.212751 -0.60118186 -6.965725 -12.582669 2.2035377 -9.014017 6.7056293 7.94509 -3.9498382 2.6952019 7.194435 3.7604797 -2.4037418 8.776381 3.0037003 -9.804158 6.795763 -5.4635124 1.6526458 -3.93743 -9.9079 -1.8667094 -2.3800614 -2.810975 11.666311 -3.7762418 -8.052812 -2.2669203 -1.018935... |
72,193,647 | Malvidin 3-O-(6-O-(Z)-4-coumaroyl-beta-D-glucoside) is an anthocyanin cation that is malvidin substituted at position 3 by a 6-O-(cis-4 coumaryl)-beta-D-glucosyl residue. It has a role as a metabolite. It is a beta-D-glucoside, an anthocyanin cation, a cinnamate ester, a polyphenol and an aromatic ether. It derives fro... | -3.824166 8.8465 1.0420274 -5.335555 1.1487098 -23.055626 -10.340886 1.3526636 1.0222373 3.9138086 16.074848 -16.603388 0.6244793 21.885187 15.093898 -0.9029949 9.931786 -1.816184 -29.850126 14.43475 -6.4480066 -13.881648 0.5546817 -14.346405 -3.3442776 0.7333156 0.7294484 18.291592 -3.8254986 -5.764943 1.6322131 -2.63... |
441,350 | Alpha-methyl-L-tyrosine is an L-tyrosine derivative that consists of L-tyrosine bearing an additional methyl substituent at position 2. An inhibitor of the enzyme tyrosine 3-monooxygenase, and consequently of the synthesis of catecholamines. It is used to control the symptoms of excessive sympathetic stimulation in pat... | -0.88392276 1.5004914 -0.75293076 -1.5234759 -0.8376637 -4.2580504 -2.06353 2.239396 -2.7518253 2.6067235 2.393226 -3.5212095 1.8687478 3.0341065 1.6903962 -0.8678603 4.052583 0.6466234 -6.350056 1.9149883 -2.9140277 -2.806911 0.7127758 -5.9391594 -0.6293472 -0.4493166 0.12387396 5.10235 -3.021956 -2.0025654 -0.9855197... |
11,186,921 | 4,6,3',4'-tetramethoxyaurone is a methoxyaurone that is aureusidin in which the hydroxy groups at positions 4, 6, 3' and 4' have been replaced by methoxy groups respectively. It has been isolated from the roots of Cyperus teneriffae. It has a role as a plant metabolite. It derives from an aureusidin. | -5.5197916 3.3745365 -1.1026803 -1.3664017 -0.75654 -7.528373 -7.440077 -2.2714822 -1.4868942 0.43537253 11.250749 -10.399379 2.2049348 16.575232 7.801509 -0.61070997 3.7176774 1.8906608 -13.30649 7.7075806 -0.68050325 -3.1001441 3.1303282 -5.83315 -1.7433509 -1.045786 -3.090259 11.6784 -1.6162438 -3.5656 3.6104898 -2.... |
86,289,099 | 2,5-epoxy-2beta-hydroxy-8alpha-(2-methylbut-2-enoyloxy)-4(15),10(14),11(13)-germacratrien-12,6alpha-olide is a guaiane sesquiterpenoid isolated from Elephantopus mollis and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, an enoate ester, a ... | 3.2665117 8.17652 -2.8090322 -0.76052195 -7.5656676 -5.5374017 -6.030404 -2.102399 1.8219244 7.376543 6.538347 -2.5074542 1.1531379 10.357817 0.1666239 -2.0391939 11.529778 -2.176591 -12.846702 5.762094 -0.75277627 -8.695782 -9.362631 -0.9763806 -9.064319 -2.5412037 2.233709 13.03918 0.3495545 -3.041156 1.9233907 -4.03... |
1,349,907 | Methimazole is a member of the class of imidazoles that it imidazole-2-thione in which a methyl group replaces the hydrogen which is attached to a nitrogen. It has a role as an antithyroid drug. | -1.5615892 1.6136923 -0.22966167 0.7092968 1.2390169 -2.542452 -1.2930964 1.7729497 0.40974402 0.3032192 1.2748545 -2.2766368 0.78298587 3.4398239 0.44192192 -0.54547775 0.76147026 1.1221008 -2.6309452 2.9434783 -1.7123117 0.97951525 -2.4128363 -0.7319854 -0.6933124 -0.709856 -0.7522734 0.633977 -1.2076198 -2.0913389 -... |
101,623,311 | 1-palmitoyl-2-linoleoyl-3-oleoyl-sn-glycerol is a triacylglycerol 52:3 in which the acyl groups at positions 1, 2 and 3 are specified as palmitoyl, linoleoyl and oleoyl respectively. It has a role as a Caenorhabditis elegans metabolite and a mouse metabolite. It is a triacyl-sn-glycerol, a triacylglycerol 52:3 and a li... | 7.876837 13.319394 5.7777853 -17.801086 2.0735617 -11.622072 -10.263252 12.653491 -15.238668 10.98306 17.95837 -17.372272 7.112626 -7.570608 -3.4968712 -10.583404 1.6517634 16.987766 -23.435284 -1.9483528 -9.460158 -5.36303 3.1494033 -30.098324 -7.437273 16.516092 1.4569359 23.832134 -15.381755 -14.458842 2.3047028 -13... |
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