anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C[C@H]1CC[C@H](CN1C(=O)C=C)NC1=C2C=CNC2=NC=N1 C[C@H]1CC[C@H](CN1C(=O)C=C)NC1=C2C=CNC2=NC=N1 is A pyrrolopyrimidine that is 7H-pyrrolo[2,3-d]pyrimidine substituted at position 4 by a [(3R,6S)-6-methyl-1-(prop-2-enoyl)piperidin-3-yl]amino group. It is a dual inhibitor of Janus kinase 3 and the TEC family of tyrosine kinases. It has the role of anti-inflammatory drug . It has the role of immunosuppressive agent . It has the role of antirheumatic drug . It has the role of dermatologic drug . It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as acrylamides , pyrrolopyrimidine , N-acylpiperidine , secondary amino compound .
The molecule C1CCC(CC1)[C@H](CCN2[C@@H](C(=O)NC2=O)CCCCCCC(=O)O)O is a 7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid that is the (3S,4R)-enantiomer of BW 245C. It is an enantiomer of a (3R,4S)-BW 245C.
The molecule [O-]c1ccc(cc1)[N+]([O-])=O [O-]c1ccc(cc1)[N+]([O-])=O is A phenolate anion that is the conjugate base of 4-nitrophenol; major species at pH 7.3. It has the role of human xenobiotic metabolite . It is also related to or classified as phenolate anion .
The molecule OC1=C(C(=O)N2CCOCCN21)C3=C(CC)C=C(C)C=C3CC OC1=C(C(=O)N2CCOCCN21)C3=C(CC)C=C(C)C=C3CC is an organic hydroxy compound resulting from the hydrolysis of the the pivalate ester group of the proherbicide pinoxaden. It has the role of herbicide . It has the role of agrochemical . It has the role of xenobiotic . It has the role of EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor . It has the role of environmental contaminant . It is also related to or classified as pyrazolooxadiazepine , benzenes , organic hydroxy compound .
The molecule C1=CO[C@H]2[C@@H]1C3=C(O2)C=C4C(=C3O)C(=O)C5=C(C4=O)C=C(C=C5O)O is an organic heteropentacyclic compound that is 3a,12a-dihydroanthra[2,3-b]furo[3,2-d]furan-5,10-dione carrying three hydroxy substituents at positions 4, 6 and 8. It has a role as a carcinogenic agent and an Aspergillus metabolite. It is a cyclic acetal, an organic heteropentacyclic compound, a polyphenol and a member of p-quinones. It is a conjugate acid of a versicolorin A(1-).
The molecule N[C@@H](CCCNC(N)=N)C(O)=O.OC(=O)C[C@H]1CCC2=C1NC1=C2C=C(OCC2=CC(=C(C=C2)C2CCCC2)C(F)(F)F)C=C1 N[C@@H](CCCNC(N)=N)C(O)=O.OC(=O)C[C@H]1CCC2=C1NC1=C2C=C(OCC2=CC(=C(C=C2)C2CCCC2)C(F)(F)F)C=C1 is an organoammonium salt obtained by combining etrasimod with one molar equivalent of L-arginine. It is a sphingosine 1-phosphate receptor modulator approved for the treatment of moderately to severely active ulcerative colitis in adults. It has the role of sphingosine-1-phosphate receptor 1 antagonist . It has the role of anti-inflammatory drug . It has the role of immunosuppressive agent . It is also related to or classified as organoammonium salt .
The molecule [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@H]([C@@H](O[C@H]([C@H]2OC(C)=O)C)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)OCCCCCN)O)OC(C)=O [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@H]([C@@H](O[C@H]([C@H]2OC(C)=O)C)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)OCCCCCN)O)OC(C)=O is A trisaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-D-glucosyl-(1->3)-2,4-di-O-acetyl-6-deoxy-alpha-L-talosyl disaccharide unit. It is also related to or classified as glycoside  . It is also related to or classified as trisaccharide derivative .
The molecule CC(CC1=CC=C(C=C1)C(C)C(=O)[O-])C(=O)[O-] is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of carboxyibuprofen. It has a role as a drug metabolite. It is a conjugate base of a carboxyibuprofen.
The molecule OC(=O)Cc1ccc(cc1)-c1ccccc1 OC(=O)Cc1ccc(cc1)-c1ccccc1 is A monocarboxylic acid in which one of the alpha-hydrogens is substituted by a biphenyl-4-yl group. An active metabolite of fenbufen, it is used as a topical medicine to treat muscle inflammation and arthritis. It has the role of non-steroidal anti-inflammatory drug . Its functional parent is acetic acid . It is also related to or classified as biphenyls , monocarboxylic acid .
The molecule CC(C)C1=C(C2=C(C=C1)[C@]3(CCC(=O)[C@]([C@@H]3CC2)(C)CO)C)O is an abietane diterpenoid with formula C20H28O3, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is an abietane diterpenoid, a cyclic terpene ketone, a tricyclic diterpenoid, a member of phenols and a primary alcohol.
The molecule C=1C(=CC=CC1Cl)[C@H](CNCCNC=2C=C(C=CC2)C=3C=CC=C(C3)C(=O)O)O C=1C(=CC=CC1Cl)[C@H](CNCCNC=2C=C(C=CC2)C=3C=CC=C(C3)C(=O)O)O is A carboxybiphenyl that is [biphenyl]-3-carboxylic acid carrying a (2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}ethyl)nitrilo group at the 3' position. A selective beta3-adrenergic receptor agonist currently in clinical development for the treatment of overactive bladder and irritable bowel syndrome. It has the role of beta-adrenergic agonist .  It is also related to or classified as secondary alcohol  . It is also related to or classified as carboxybiphenyl , substituted aniline , secondary amino compound , monochlorobenzenes .
The molecule CCC1=C(C2=C([C@H](C[C@@]2(C)O)C)C(=C1C3=CC(=C(N3)O)C4=CC(=NC4=O)C5=C(C6=C(C(=C5CC)C)[C@@](C[C@H]6C)(C)O)C)C)C is a gamma-lactam that is an unusual red pigment isolated from the marine sponge Trikentrion laeve. It has been shown to exhibit anti-HIV1 activity. It has a role as a marine metabolite, an animal metabolite and an anti-HIV-1 agent. It is a pyrroline, a gamma-lactam, a tertiary alcohol and a diol.
The molecule C[C@H](CC/C=C(\\C)/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oic acid. It has a role as a human metabolite. It is a conjugate acid of a (24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-CoA(4-).
The molecule [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@H]([C@@H](O[C@H]([C@H]2OC(C)=O)C)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)OCCCCCN)O)OC [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@H]([C@@H](O[C@H]([C@H]2OC(C)=O)C)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)OCCCCCN)O)OC is A trisaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-D-glucosyl-(1->3)-4-O-acetyl-6-deoxy-2-O-methyl-alpha-L-talosyl disaccharide unit. It is also related to or classified as glycoside  . It is also related to or classified as trisaccharide derivative .
The molecule O1C(CCC2=C1C=C(OC)C=C2OC)C3=CC=C(OC)C=C3 O1C(CCC2=C1C=C(OC)C=C2OC)C3=CC=C(OC)C=C3 is 5,7,4'-Trimethoxyflavan. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule O1C(C(O)C(O)C(O)C1OC2=C(OC)C(O)=C3C(OC(=O)C=C3)=C2)CO O1C(C(O)C(O)C(O)C1OC2=C(OC)C(O)=C3C(OC(=O)C=C3)=C2)CO is 5-Hydroxy-6-methoxycoumarin 7-glucoside.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .
The molecule O1C=2C(C(O)=C3C(C2)=CC(=O)C=C3O)=C(O)C=C1C O1C=2C(C(O)=C3C(C2)=CC(=O)C=C3O)=C(O)C=C1C is 5,6,8-Trihydroxy-2-methylbenzo[g]chromen-4-one. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O is a glycosyloxyflavone that is isorhamnetin substituted at position 4' by a beta-D-glucosyl residue. It has a role as a metabolite. It is a beta-L-glucoside, a glycosyloxyflavone, a monomethoxyflavone, a monosaccharide derivative and a trihydroxyflavone. It derives from a beta-L-glucose and an isorhamnetin.
The molecule CC(CC#N)O CC(CC#N)O is A hydroxynitrile that is butyronitirle in which a hydrogen at position 3 has been replaced by a hydroxy group. It is also related to or classified as hydroxynitrile .
The molecule CCC(CC)C(C1=CC=C(C=C1)NC2=NC3=CC=CC=C3S2)N4C=NC=N4 is a member of the class of benzothiazoles that is 2-amino-1,3-benzothiazole in which one of the amino hydrogens is replaced by a 4-[2-ethyl-1-(1H-1,2,4-triazol-1-yl)butyl]phenyl group. It is a member of triazoles, a member of benzothiazoles, an aromatic amine and a secondary amino compound.
The molecule [Na+].[H][C@]1([C@H](C)CCC[C@H](C)CO)[C@@H](O)[C@H](OS([O-])(=O)=O)C2C3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@]12C [Na+].[H][C@]1([C@H](C)CCC[C@H](C)CO)[C@@H](O)[C@H](OS([O-])(=O)=O)C2C3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@]12C is sodium (9xi,14xi,25S)-3beta,5,6beta,16beta,26-pentahydroxy-5alpha,8xi-cholestan-15alpha-yl sulfate. It has the role of animal metabolite . It has the role of marine metabolite . It is also related to or classified as organic sodium salt .
The molecule C(CC/C=C\C[C@@H]([C@@H](/C=C/C=C/C=C\C=C\[C@@H](C/C=C\CC)O)O)O)(O)=O C(CC/C=C\C[C@@H]([C@@H](/C=C/C=C/C=C\C=C\[C@@H](C/C=C\CC)O)O)O)(O)=O is A member of the class of resolvins that consists of docosa-4Z,9E,11E,13Z,15E,19Z-hexaenoic acid carrying three hydroxy substituents at positions 7, 8, and 17 (the 7S,8R,17S-stereoisomer). It has the role of antiviral agent . It has the role of analgesic . It has the role of anti-allergic agent . It has the role of anti-inflammatory agent . It has the role of nephroprotective agent . It has the role of human xenobiotic metabolite . It has the role of TGFbeta receptor antagonist .  It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as resolvin , hydroxy polyunsaturated fatty acid .
The molecule C(CC(=O)NCCS(=O)(=O)O)[C@@H](C(=O)O)N is a dipeptide resulting from the formal condensation of the amino group of taurine with the gamma-carboxy group of L-glutamic acid. It was initially found in the parathyroid in 1980 and later in the brain of mammals. It has a role as a mouse metabolite, a mammalian metabolite, a human metabolite, an anticonvulsant, an anxiolytic drug and a hormone. It is a L-glutamine derivative, a sulfonic acid and a dipeptide. It derives from a taurine. It is a tautomer of a glutaurine zwitterion.
The molecule CC(CCO)(CC(=O)[O-])O is a hydroxy monocarboxylic acid anion that is the conjugate base of mevalonic acid, arising from deprotonation of the carboxy group. It derives from a valerate. It is a conjugate base of a mevalonic acid.
The molecule C[C@H](CC#N)O C[C@H](CC#N)O is A 3-hydroxybutanenitrile that has R configuration. A metabolite isolated from Aspergillus sp. KJ-9, it is active against a wide variety of phytopathogenic fungi. It has the role of antifungal agent . It has the role of fungal metabolite . It is also related to or classified as 3-hydroxybutanenitrile  .
The molecule CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxooctanoyl-CoA; major species at pH 7.3. It is also related to or classified as 3-oxo-fatty acyl-CoA(4-)  .
The molecule CC1=C(C2=C([C@@H]([C@@]3(N2C[C@H]4[C@@H]3N4C)O)COC(=O)N)C(=O)C1=O)O is a member of the family of mitomycins that is mitomycin B in which the methoxy group on the quinone ring is replaced by a hydroxy group. It is a mitomycin, a hemiaminal and an organic heterotetracyclic compound. It is a conjugate acid of a 7-demethylmitomycin B(1-).
The molecule [H]O[Al](O[H])O[H] [H]O[Al](O[H])O[H] is aluminium hydroxide. It has the role of antacid . It has the role of flame retardant . It is also related to or classified as aluminium hydroxides .
The molecule [NH3+][C@H]1CCCCNC1=O [NH3+][C@H]1CCCCNC1=O is the conjugate acid of L-2-aminohexano-6-lactam; major species at pH 7.3. It is a conjugate acid of L-2-aminohexano-6-lactam . It is also related to or classified as ammonium ion derivative .
The molecule C[N+]12CCC3=CC=CC=C3[C@@H]1CC4=CC=CC=C4C2 is a quaternary ammonium ion resulting from the methylation of the nitrogen atom of alpha-berbine. It derives from an alpha-berbine.
The molecule C[C@@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C([O-])=O C[C@@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C([O-])=O is the conjugate base of L-gamma-glutamyl-D-alanine arising from deprotonation of both carboxy groups and protonation of the glutamyl amino group; major species at pH 7.3. It is also related to or classified as peptide anion .
The molecule C=1(C2C(C=C(C1)OC)C=C(OC2=O)CC3(OC([C@H](C3)O)=O)C(Cl)Cl)O C=1(C2C(C=C(C1)OC)C=C(OC2=O)CC3(OC([C@H](C3)O)=O)C(Cl)Cl)O is dichlorodiaportinolide. It has the role of antifungal agent . It has the role of fungal metabolite . It is also related to or classified as isocoumarins .
The molecule C1=CC=C(C=C1)COC(=O)NCC(=O)O is a derivative of glycine having a benzyloxycarbonyl protecting group attached to the nitrogen. It is a conjugate acid of a N-benzyloxycarbonylglycinate.
The molecule C[C@H]1/C=C/C=C(\\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1OP(=O)([O-])[O-])C)O)C)OC(=O)C)C)OC)C)C)[O-])O)/C=N/N5CC[NH+](CC5)C)/C is an organophosphate oxoanion obtained by deprotonation of the phosphate and 5-hydroxy groups as well as protonation of the tertiary amino group of 21-phosphorifampicin. It is the major species at pH 7.3 (according to Marvin v 6.2.0.). It derives from a rifampicin zwitterion. It is a conjugate base of a 21-phosphorifampicin.
The molecule CCCCCC/C=C\\CCCCCCCCCCCC(=O)OCC is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (13Z)-icosenoic acid with the hydroxy group of ethanol.
The molecule [O-]C(=O)C[C@H]1CCC2=C1NC1=C2C=C(OCC2=CC(=C(C=C2)C2CCCC2)C(F)(F)F)C=C1 [O-]C(=O)C[C@H]1CCC2=C1NC1=C2C=C(OCC2=CC(=C(C=C2)C2CCCC2)C(F)(F)F)C=C1 is A monocarboxylic acid anion that is the conjugate base of etrasimod resulting from the deprotonation of the carboxy group; Major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .
The molecule O1C(C(O)C(O)C(O)C1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)COC(=O)/C=C/C5=CC=C(O)C=C5 O1C(C(O)C(O)C(O)C1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)COC(=O)/C=C/C5=CC=C(O)C=C5 is Eriodictyol 7-(6-trans-p-coumaroylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule C1OC2=C(O1)C=C(C=C2)C3=COC4=CC(=CC(=C4C3=O)O)O is a member of the class of 7-hydroxyisoflavones that is pseudobaptigenin substituted by hydroxy group at position 5. It is a member of benzodioxoles and a member of 7-hydroxyisoflavones. It derives from a pseudobaptigenin. It is a conjugate acid of a 5-hydroxypseudobaptigenin(1-).
The molecule COC1=C(C=CC(F)=C1F)C1C(C)[C@@](C)(OC1=O)C(F)(F)F COC1=C(C=CC(F)=C1F)C1C(C)[C@@](C)(OC1=O)C(F)(F)F is A difluorobenzene that is benzene substituted by (5R)-4,5-dimethyl-2-oxo-5-(trifluoromethyl)tetrahydrofuran-3-yl, methoxy, fluoro, and fluoro groups at positions 1, 2, 3 and 4, respectively.   It is also related to or classified as difluorobenzene  . It is also related to or classified as butan-4-olide , monomethoxybenzene .
The molecule C=1C=C2C(=CC1O)CC(=O)O2 C=1C=C2C(=CC1O)CC(=O)O2 is A member of the class of 1-benzofurans that is 1-benzofuran-2(3H)-one substituted by a hydroxy group at position 5. It has the role of antifungal agent . It has the role of fungal metabolite . It is also related to or classified as aromatic alcohol  . It is also related to or classified as 1-benzofurans .
The molecule C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@H]([C@H](OC3O)CO)O)O)NC(=O)C)O)O)O is an amino trisaccharide consisting of alpha-L-fucopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl and D-galactopyanosyl residues joined together in sequence by (1->3) and (1->2) glycosidic linkages. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-L-Fucp-(1->3)-beta-D-GlcpNAc.
The molecule O(CC(=O)C)C(=O)C O(CC(=O)C)C(=O)C is Acetoxyacetone. It is also related to or classified as ketone  . It is also related to or classified as carboxylic ester  .
The molecule O1C(CCC1=O)C(=O)C O1C(CCC1=O)C(=O)C is xi-5-Acetyltetrahydro-2(3H)-furanone. It is also related to or classified as ketone  . It is also related to or classified as carboxylic ester  .
The molecule CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O is unoprostone. It has the role of antihypertensive agent . It has the role of antiglaucoma drug . It is also related to or classified as ketone  .  It is also related to or classified as prostaglandins Falpha  . It is also related to or classified as oxo monocarboxylic acid .
The molecule C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)C([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OP(=O)(C)C)C)/C)O)OC)C)C)/C)OC is a semisynthetic derivative that is sirolimus in which the hydroxy group attached to the cyclohexyl moiety has been converted to the corresponding dimethylphosphinate. It has a role as an antineoplastic agent and a mTOR inhibitor. It is a semisynthetic derivative, a phosphinic ester, a macrolide lactam and a cyclic acetal. It derives from a member of sirolimus.
The molecule C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)C[NH2+]CC([O-])=O C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)C[NH2+]CC([O-])=O is major species at pH 7.3. It is also related to or classified as amino-acid betaine .
The molecule CCCC(=C(C(=C(C(=C(CCC1=CC=C(O1)OC(=O)O)[H])[H])[H])[H])[H])[H] CCCC(=C(C(=C(C(=C(CCC1=CC=C(O1)OC(=O)O)[H])[H])[H])[H])[H])[H] is A carbonate ester resulting from the formal condensation of the hydroxy group of 5-(undeca-3,5,7-trien-1-yl)furan-2-ol with one of the hydroxy groups of carbonic acid. A metabolite of the endophytic fungus Emericellasp. XL029. The configuration of the double bonds of the undecatrienyl group is not stated. It has the role of antifungal agent . It has the role of fungal metabolite . Its functional parent is 5-(undeca-3,5,7-trien-1-yl)furan-2-ol . It is also related to or classified as carbonate ester .
The molecule OC(=O)C[C@H]1CCC2=C1NC1=C2C=C(OCC2=CC(=C(C=C2)C2CCCC2)C(F)(F)F)C=C1 OC(=O)C[C@H]1CCC2=C1NC1=C2C=C(OCC2=CC(=C(C=C2)C2CCCC2)C(F)(F)F)C=C1 is an organic heterotricyclic compound that is 1,2,3,4-tetrahydrocyclopenta[b]indole substituted by carboxymethyl and [4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy groups at positions 3R and 7, respectively. It is a potent and functional antagonist of the sphingosine-1-phosphate-1 (S1P1) receptor (IC50 = 1.88 nM in CHO cells). It has the role of sphingosine-1-phosphate receptor 1 antagonist . It has the role of antibacterial agent . It has the role of anti-inflammatory drug . It has the role of immunosuppressive agent . It is a conjugate acid of etrasimod(1-) . It is also related to or classified as cyclopentanes , monocarboxylic acid , organic heterotricyclic compound , aromatic ether , (trifluoromethyl)benzenes .
The molecule C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)[O-])O)O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@H](C5)O)C)C is a steroid glucuronide anion that is the conjugate base of lithocholic acid 24-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a lithocholic acid 24-O-(beta-D-glucuronide).
The molecule CC(O)CCCCCCCCCCO CC(O)CCCCCCCCCCO is A medium-chain primary fatty alcohol that is dodecane carrying hydroxy groups at positions 1 and 11. It is also related to or classified as medium-chain primary fatty alcohol  . It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as dodecanediol  .
The molecule O[C@H]1[C@@]([C@@]2([C@](C3[C@](CC2)([C@@]4(C(=CC3O)C(C(O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC4)(C)C)[H])C)(C1)C)C)([C@@H](CCC=C(C)C)C)[H] O[C@H]1[C@@]([C@@]2([C@](C3[C@](CC2)([C@@]4(C(=CC3O)C(C(O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC4)(C)C)[H])C)(C1)C)C)([C@@H](CCC=C(C)C)C)[H] is Hebevinoside IX.  It is also related to or classified as glycoside  . It is also related to or classified as cucurbitacin .
The molecule COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone which is substituted by an additional hydroxy group at the 3' position and a methoxy group at the 4' position. It has a role as a metabolite and an antioxidant. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflavones. It derives from an isoflavone. It is a conjugate acid of a calycosin(1-).
The molecule COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C([O-])=O COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C([O-])=O is A 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoate in which the polyprenyl chain contains 6 prenyl units; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoate .
The molecule CCCC(=C(C(=C(C(=C(CCC1=CC=C(O1)O)[H])[H])[H])[H])[H])[H] CCCC(=C(C(=C(C(=C(CCC1=CC=C(O1)O)[H])[H])[H])[H])[H])[H] is A member of the class of furans that is furan-2-ol in which the hydrogen at position 5 has been replaced by a undeca-3,5,7-trien-1-yl group. The configuration of the undecatrienyl double bonds is not stated. It has the role of antifungal agent . It has the role of fungal metabolite . It is also related to or classified as furans .
The molecule C(C[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-].[Na+].[Na+] is an organic sodium salt that is the anhydrous form of the disodium salt of ethylenediaminetetraacetic acid (EDTA). It has a role as a chelator. It contains an EDTA(2-).
The molecule CCCC/C=C\\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O is a hexadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z)-hexadec-11-enoic acid. It derives from a (Z)-hexadec-11-enoic acid. It is a conjugate acid of an (11Z)-hexadec-11-enoyl-CoA(4-).
The molecule CCCCC\C=C/C\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 CCCCC\C=C/C\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 is A polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3Z,6Z)-dodecadienoyl-CoA; major species at pH 7.3. It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as medium-chain fatty acyl-CoA(4-)  .
The molecule [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@H]([C@@H](O[C@H]([C@H]2O)C)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)OCCCCCN)O)OC [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@H]([C@@H](O[C@H]([C@H]2O)C)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)OCCCCCN)O)OC is A trisaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-D-glucosyl-(1->3)-6-deoxy-2-O-methyl-alpha-L-talosyl disaccharide unit. It is also related to or classified as glycoside  . It is also related to or classified as trisaccharide derivative .
The molecule C[C@@H]1O[C@@H](C[C@](C)(N)[C@@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O C[C@@H]1O[C@@H](C[C@](C)(N)[C@@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O is A dTDP-sugar having beta-L-vancosamine as the sugar component. It is a conjugate acid of dTDP-beta-L-vancosamine(1-) . It is also related to or classified as dTDP-sugar  .