anonymous041/ChEBI-Augmented huggingface dataset:
The molecule OC[C@H]1O[C@@H](Oc2cccc3CC(OC(=O)c23)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O OC[C@H]1O[C@@H](Oc2cccc3CC(OC(=O)c23)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O is A member of the class of dihydroisocoumarins that is hydrangenol attached to a beta-D-glucopyranosyl residue at position 8 via a glycosidic linkage. It has been isolated from the roots of   Scorzonera judaica. It has the role of metabolite . It has the role of plant metabolite . Its functional parent is hydrangenol . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as phenols  . It is also related to or classified as monosaccharide derivative , dihydroisocoumarins .
The molecule CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)OCC(CO)O is a 1-monoglyceride resulting from the formal condensation of 1-(all-cis-docosa-7,10,13,16-tetraenoic acid (adrenic acid) with one of the primary hydroxy groups of glycerol. It has a role as a cyclooxygenase 2 inhibitor and an EC 3.1.1.4 (phospholipase A2) inhibitor. It derives from an all-cis-docosa-7,10,13,16-tetraenoic acid.
The molecule CCCCC(CC)COC(=O)CC1=CC=C(C=C1)O/C(=C/2\\C3=CC=CC=C3NC2=O)/C4=CC=CC=C4 is an indole alkaloid isolated from Isatis costata and exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is an enol ether, an indole alkaloid, a member of indolones and a carboxylic ester. It derives from a 2-ethylhexan-1-ol.
The molecule CC1=CC(=C(C(=C1)C)CC(C(=O)O)N)C is a non-proteinogenic alpha-amino acid that is phenylalanine in which the phenyl ring is methylated at positions 2, 4 and 6. It is a phenylalanine derivative and a non-proteinogenic alpha-amino acid.
The molecule C(C=O)OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-] is an organophosphate oxoanion obtained by removal of four protons from the triphosphate function of glycolaldehyde triphosphate; major species at pH 7.3. It is a conjugate base of a glycolaldehyde triphosphate.
The molecule COc1cc(ccc1O)[C@H]1O[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CO[C@H]2c1ccc(O)c(OC)c1 COc1cc(ccc1O)[C@H]1O[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CO[C@H]2c1ccc(O)c(OC)c1 is A lignan that is pinoresinol attached to a beta-D-glucopyranosyloxy group at position 4. It has been isolated from the roost of Scorzonera judaica. It has the role of metabolite . It has the role of plant metabolite . Its functional parent is pinoresinol . It is also related to or classified as guaiacols  . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as lignan  . It is also related to or classified as furofuran , monosaccharide derivative .
The molecule CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C=C\\C(=O)CCCC(=O)O is an icosanoid that is (6E,8Z,11Z,14Z,17Z)-icosapentaenoic acid carrying an oxo substituent at position 5. An intermediate of specialised proresolving mediators. It is an enone, an icosanoid, a long-chain fatty acid, an oxo fatty acid and a polyunsaturated fatty acid. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of a (6E,8Z,11Z,14Z,17Z)-5-oxoicosapentaenoate.
The molecule COc1cc(ccc1O)-c1cc(=O)c2c(O)cc(O)cc2o1 COc1cc(ccc1O)-c1cc(=O)c2c(O)cc(O)cc2o1 is the 3'-O-methyl derivative of luteolin. It has the role of antioxidant . It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is luteolin . It is a conjugate acid of 4',5-dihydroxy-3'-methoxyflavon-7-olate(1-) . It is also related to or classified as monomethoxyflavone  . It is also related to or classified as trihydroxyflavone .
The molecule CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C is a 3beta-sterol that consists of 3beta-hydroxystigmastane having double bonds at the 5,6- and 22,23-positions. It has a role as a vitamin and a plant metabolite. It is a 3beta-sterol, a stigmastane sterol, a 3beta-hydroxy-Delta(5)-steroid and a member of phytosterols. It derives from a hydride of a stigmastane.
The molecule OC(CCCCCCCCCCCCCCC(O)=O)CC OC(CCCCCCCCCCCCCCC(O)=O)CC is 16-hydroxy stearic acid. It is also related to or classified as long-chain fatty acid  .
The molecule C1=C(C=C(C=C1N)[O-])C(=O)O is a monohydroxybenzoate that is the conjugate base of 3-amino-5-hydroxybenzoic acid, obtained by deprotonation of the carboxy group. It is an aminobenzoate and a monohydroxybenzoate. It is a conjugate base of a 3-amino-5-hydroxybenzoic acid.
The molecule O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O is A purine ribonucleoside 5'-monophosphate having hypoxanthine as the nucleobase. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is a conjugate acid of IMP(2-) . It is also related to or classified as inosine phosphate , purine ribonucleoside 5'-monophosphate .
The molecule CC(C)OC(=O)CCC/C=C\\C[C@H]1[C@H](C[C@H]([C@@H]1CC[C@H](CCC2=CC=CC=C2)O)O)O is a prostaglandin Falpha that is the isopropyl ester prodrug of latanoprost free acid. Used in the treatment of open-angle glaucoma and ocular hypertension. It has a role as an antiglaucoma drug, an antihypertensive agent, an EC 4.2.1.1 (carbonic anhydrase) inhibitor and a prodrug. It is a prostaglandins Falpha, a triol and an isopropyl ester. It derives from a latanoprost free acid.
The molecule [H+].[C@@H]([C@@H](C(=O)[O-])O)(C(=O)[O-])O is a 3-carboxy-2,3-dihydroxypropanoate. It is a conjugate base of a meso-tartaric acid. It is a conjugate acid of a meso-tartrate(2-).
The molecule Oc1ccc(\C=C2\C=C(OC2=O)c2ccc(O)c(O)c2)cc1O Oc1ccc(\C=C2\C=C(OC2=O)c2ccc(O)c(O)c2)cc1O is A butenolide that is furan-2(3H)-one substituted by a 3,4-dihydroxybenzylidene group at position 3 and a 3,4-dihydroxyphenyl group at position 5. It has been isolated from the roots of Scorzonera judaica. It has the role of plant metabolite . It is also related to or classified as catechols  . It is also related to or classified as butenolide  .
The molecule C1=CC(=C(C=C1CCN)[N+](=O)[O-])O is tyramine substituted at position 3 by a nitro group. It is a member of tyramines and a member of 2-nitrophenols. It derives from a tyramine. It is a tautomer of a 3-nitrotyramine zwitterion.
The molecule COC(=O)CSC1=C(C=C(C(=C1)N=C2N3CCCCN3C(=O)S2)F)Cl is a methyl ester resulting from the formal condensation of the carboxy group of fluthiacet with methanol. A proherbicide for fluthiacet, it is used for the control of broad-leaved weeds in crops such as maize and soya. It has a role as an agrochemical, an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and a proherbicide. It is an organic sulfide, a methyl ester, a member of monochlorobenzenes, a member of monofluorobenzenes and a thiadiazolopyridazine. It derives from a fluthiacet.
The molecule [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COS([O-])(=O)=O [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COS([O-])(=O)=O is conjugate base of cortisol 21-sulfate arising from deprotonation of the sulfate OH; major species at pH 7.3. It is also related to or classified as steroid sulfate oxoanion .
The molecule C[C@@H]1C(=O)C[C@@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O is a GDP-sugar having 4-dehydro-3,6-dideoxy-alpha-D-mannose as the sugar fragment. It derives from a GDP-alpha-D-mannose. It is a conjugate acid of a GDP-4-dehydro-3,6-dideoxy-alpha-D-mannose(2-).
The molecule Oc1ccc(\C=C2/CC(OC2=O)c2ccc(O)c(O)c2)cc1O Oc1ccc(\C=C2/CC(OC2=O)c2ccc(O)c(O)c2)cc1O is A butan-4-olide that is dihydrofuran-2(3H)-one substituted by a 3,4-dihydroxybenzylidene group at position 3 and a 3,4-dihydroxyphenyl group at position 5. It has been isolated from the roots of Scorzonera judaica. It has the role of plant metabolite .  It is also related to or classified as catechols  . It is also related to or classified as butan-4-olide .
The molecule [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@]23[C@]4([C@@](C2)([C@@]5(O[C@]4(O[C@]3(C5)C)[H])O)[H])COC(C6=CC=C(C=C6)O)=O [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@]23[C@]4([C@@](C2)([C@@]5(O[C@]4(O[C@]3(C5)C)[H])O)[H])COC(C6=CC=C(C=C6)O)=O is A monoterpene glycoside with formula C23H28O12, isolated from several species of Paeoniae. It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as lactol  .   It is also related to or classified as 4-hydroxybenzoate ester  . It is also related to or classified as bridged compound , cyclic acetal , monoterpene glycoside .
The molecule C1C(CNC1C(=O)[O-])O is the alpha-amino-acid anion formed by loss of a proton from the carboxy group of 4-hydroxyproline. It is a conjugate base of a 4-hydroxyproline.
The molecule C[N+]1(CCCC1)CCCCC[N+]2(CCCC2)C is a dication whose structure comprises a pentane backbone linking two 1-methylpyrrolidinium groups; a nicotinic antagonist used as a ganglionic blocking agent in hypertension. It contains a pyrrolidinium ion.
The molecule CCCCCC(N)C(O)=O CCCCCC(N)C(O)=O is an alpha-amino acid that is heptanoic acid in which one of the hydrogens at position 2 is replaced by an amino group. It is also related to or classified as non-proteinogenic alpha-amino acid .
The molecule C(C(CO)(CO)N)O.OP(=O)(O)O is a phosphate salt resulting from the reaction of equimolar amounts of tris and phosphoric acid. It has a role as a buffer. It contains a member of Htris.
The molecule CCCCC is a straight chain alkane consisting of 5 carbon atoms. It has a role as a non-polar solvent and a refrigerant. It is a volatile organic compound and an alkane.
The molecule C/C=C/1\\[C@@H](C(=CO[C@H]1O)C(=O)OC)CC(=O)OCCC2=CC(=C(C=C2)O)O is a secoiridoid that is the methyl ester of 3,4-dihydro-2H-pyran-5-carboxylic acid which is substituted at positions 2, 3, and 4 by hydroxy, ethylidene, and carboxymethyl groups, respectively and in which the carboxylic acid moiety of the carboxymethyl substituent has been converted to the corresponding 3,4-dihydroxyphenethyl ester (the 2R,3E,4S stereoisomer). The most important phenolic compound present in olive cultivars. It has a role as a neuroprotective agent, a TRPA1 channel agonist, a mTOR inhibitor, an anti-inflammatory agent, an antioxidant and a plant metabolite. It is a methyl ester, a diester, a member of catechols, a member of pyrans, a lactol and a secoiridoid. It derives from an oleuropein.
The molecule OC[C@H]1O[C@@H](Oc2ccc(\C=C\c3cccc(O)c3C(O)=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O OC[C@H]1O[C@@H](Oc2ccc(\C=C\c3cccc(O)c3C(O)=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O is A monohydroxybenzoic acid that is benzoic acid substituted by a hydroxy group at position 6 and a 2-phenylethenyl group at position 2 which in turn is attached to a beta-D-glucopyranosyloxy group at position 4. It has been isolated from the roots of Scorzonera judaica. It has the role of metabolite . It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as monohydroxybenzoic acid , monosaccharide derivative .
The molecule C1([C@@]2(C[C@@]3([C@](C1)(O[C@@](O3)([C@@H]2COC(C=4C=CC=CC4)=O)[H])C)O)[H])=O C1([C@@]2(C[C@@]3([C@](C1)(O[C@@](O3)([C@@H]2COC(C=4C=CC=CC4)=O)[H])C)O)[H])=O is A terpenoid with formula C17H18O6, isolated from several species of Paeoniae. It has the role of neuromuscular agent . It has the role of plant metabolite .     It is also related to or classified as lactol  . It is also related to or classified as monoterpenoid , bridged compound , benzoate ester , alicyclic ketone , cyclic acetal .
The molecule COC1=C(C=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@@H]3CCC4=C(O3)C=C(C=C4)O)O is a flavan glycoside that is (2S)-flavan substituted by a methoxy group at position 4', hydroxy groups at positions 7 and 5' and a beta-D-glucopyranosyloxy group at position 3 respectively. It has a role as a plant metabolite. It is a hydroxyflavan, a methoxyflavan, a beta-D-glucoside, a monosaccharide derivative and a flavan glycoside. It derives from a (2S)-flavan.
The molecule CCC/C=C/C(=O)O is the (E)-stereoisomer of hexenoic acid. It has a role as a metabolite. It is a conjugate acid of a (2E)-hexenoate.
The molecule CCC(CC)O is a secondary alcohol that is pentane substituted at position 3 by a hydroxy group. It has a role as a pheromone and a biomarker. It is a secondary alcohol and a pentanol. It derives from a hydride of a pentane.
The molecule C=CC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O is an alkenylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose having a 4-[(sulfooxy)imino]but-1-en-4-yl group attached to the anomeric sulfur. It is a conjugate acid of a sinigrin(1-).
The molecule Cc1ncc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CO)c1O Cc1ncc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CO)c1O is 5'-O-beta-D-glucosylpyridoxine. Its functional parent is pyridoxine . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as vitamin B6 .
The molecule COc1cc(cc(O)c1O)C(=O)Cc1cccc(O)c1C(O)=O COc1cc(cc(O)c1O)C(=O)Cc1cccc(O)c1C(O)=O is A monohydroxybenzoic acid that is benzoic acid substituted by a hydroxy group at position 2 and a 2-(3,4-dihydroxy-5-methoxyphenyl)-2-oxoethyl group at position 6. It has been isolated from the roots of Scorzonera judaica. It has the role of plant metabolite . It is also related to or classified as guaiacols  .  It is also related to or classified as catechols  . It is also related to or classified as monohydroxybenzoic acid , aromatic ketone .
The molecule CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C is a 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine betaine which has hexadecyl as the alkyl group. PAF is a potent phospholipid activator and mediator of many leukocyte functions, including platelet aggregation, inflammation, and anaphylaxis. It has a role as a beta-adrenergic antagonist, an antihypertensive agent, a bronchoconstrictor agent, a hematologic agent and a vasodilator agent.
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)COP(=O)([O-])[O-])O)O is dianion of N-acetyl-D-glucosamine 6-phosphate arising from deprotonation of both OH groups of the phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a N-acetyl-D-glucosamine 6-phosphate.
The molecule C[C@@]12CCCC([C@H]1CC[C@]34[C@H]2C[C@H](CC3)C(=C)C4)(C)C is a diterpene that is the enantiomer of atisane which has undergone formal dehydrogenation to indroduce an exocyclic double bond at position 16. It has a role as a plant metabolite. It is a diterpene, a polycyclic hydrocarbon and an olefinic compound.
The molecule C1CC(C=CC1CC(C(=O)[O-])[NH3+])O is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of tetrahydrotyrosine; major species at pH 7.3. It is a tautomer of a tetrahydrotyrosine.
The molecule CC(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3 is an acetate ester obtained by formal acetylation of the tertiary hydroxy group of 2-[(8S)-2-oxo-8,9-dihydro-2H-furo[2,3-h][1]benzopyran-8-yl]propan-2-ol. It has a role as a plant metabolite. It is a furanocoumarin and an acetate ester.
The molecule C1CN(CC[NH+]1CCO)CCS(=O)(=O)[O-] is a HEPES that is ethanesulfonate substituted by a 4-(2-hydroxyethyl)piperazin-4-ium-1-yl group at position 2. It is a conjugate acid of a 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate. It is a tautomer of a 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid.
The molecule OC(=O)c1c(O)cccc1CC(=O)c1ccc(O)c(O)c1 OC(=O)c1c(O)cccc1CC(=O)c1ccc(O)c(O)c1 is A monohydroxybenzoic acid that is benzoic acid substituted by a hydroxy group at position 2 and a 2-(3,4-dihydroxyphenyl)-2-oxoethyl group at position 6. It has been isolated from the roots of Scorzonera judaica. It has the role of metabolite . It has the role of plant metabolite .  It is also related to or classified as catechols  . It is also related to or classified as monohydroxybenzoic acid , aromatic ketone .
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)O)O)O is a glycosyloxyflavone that is luteolin substituted by a alpha-L-rhamnosyl residue at position 7 via a glycosidic linkage. It has been isolated from Crotalaria lachnophora. It has a role as a plant metabolite. It is a glycosyloxyflavone, a monosaccharide derivative, an alpha-L-rhamnoside and a trihydroxyflavone. It derives from a luteolin.
The molecule CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCC(=O)O is an omega-6 fatty acid that is tetratriacontanoic acid having four double bonds located at positions 19, 22, 25 and 28 (the 15Z,18Z,21Z,24Z-isomer). It is an omega-6 fatty acid and an ultra-long-chain fatty acid. It is a conjugate acid of a (19Z,22Z,25Z,28Z)-tetratriacontatetraenoate.
The molecule C1CC(=O)NC1C(=O)O is an oxoproline having the oxo group placed at the 5-position. It is an intermediate metabolite in the glutathione cycle. It has a role as a human metabolite. It is a pyrrolidinemonocarboxylic acid, a member of pyrrolidin-2-ones and an oxoproline. It is a conjugate acid of a 5-oxoprolinate.
The molecule Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1 Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1 is A trihydroxyflavone that is flavone substituted by hydroxy groups at positions 4', 5 and 7.  It induces autophagy in leukaemia cells. It has the role of metabolite . It has the role of antineoplastic agent . It is a conjugate acid of apigenin-7-olate . It is also related to or classified as trihydroxyflavone .
The molecule CNCCO CNCCO is an ethanolamine compound having an N-methyl substituent. It is also related to or classified as ethanolamines .
The molecule C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C is an ergostanoid that is (22E)-ergosta-7,22-diene substituted by hydroxy groups at positions 3, 5 and 6 (the 3beta,5alpha,6beta stereoisomer). It has been isolated from the fungus, Xylaria species. It has a role as an Aspergillus metabolite. It is a 3beta-hydroxy steroid, a 5alpha-hydroxy steroid, a 6beta-hydroxy steroid and an ergostanoid.
The molecule OC(=O)c1c(O)cccc1CC(=O)c1ccc(O)cc1 OC(=O)c1c(O)cccc1CC(=O)c1ccc(O)cc1 is A monohydroxybenzoic acid that is 2-hydroxybenzoic acid substituted by a 2-(4-hydroxyphenyl)-2-oxoethyl group at position 6. It has been isolated from the roots of Scorzonera judaica. It has the role of metabolite . It has the role of plant metabolite .   It is also related to or classified as phenols  . It is also related to or classified as monohydroxybenzoic acid , aromatic ketone .
The molecule COC1=NN=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)N is a sulfonamide consisting of pyridazine having a methoxy substituent at the 6-position and a 4-aminobenzenesulfonamido group at the 3-position. It has a role as an antiinfective agent, an EC 2.5.1.15 (dihydropteroate synthase) inhibitor and a drug allergen. It is a member of pyridazines, a sulfonamide and a sulfonamide antibiotic. It derives from a sulfanilamide.
The molecule C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)C(=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O1)C)CC(=O)N)CC(C)C)CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CC(C)C 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 antimicrobial agent and an EC 3.4.21.37 (leukocyte elastase) inhibitor. It is a cyclodepsipeptide and a macrocycle.
The molecule CCC1=CC(=C(C=C1O)O)C2=NNC(=C2C3=CC4=C(C=C3)OCCO4)C is a member of the class of pyrazoles that is 1H-pyrazole carrying 1,4-benzodioxane-6-yl and 5-ethyl-2,4-dihydroxyphenyl substituents at positions 4 and 5 respectively. It has a role as a Hsp90 inhibitor, an antineoplastic agent and an apoptosis inducer. It is a benzodioxine, a member of pyrazoles and a member of resorcinols.
The molecule C=1C=CC=C2NC(=C(C12)CC(O)=O)O C=1C=CC=C2NC(=C(C12)CC(O)=O)O is A member of the class of indole-3-acetic acids that is indole-3-acetic acid in which the hydrogen at position 2 has been replaced by a hydroxy group. This is a very minor tautomer; the major tautomer is the corresponding oxindole. It is a conjugate acid of 2-hydroxy-(indol-3-yl)acetate . It is also related to or classified as indole-3-acetic acids , hydroxyindoles .
The molecule CCCCCCCC/C=C\\C/C=C\\C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)(O)OCCN is a lysophosphatidylethanolamine 20:3 in which the acyl group is specified as (5Z,8Z,11Z)-icosatrienoyl and is located at position 2. It has a role as a mouse metabolite. It is a lysophosphatidylethanolamine 20:3 and a 2-acyl-sn-glycero-3-phosphoethanolamine. It derives from a (5Z,8Z,11Z)-icosatrienoic acid.
The molecule CC(CCCCC(C)C(=O)O)COC(=O)C1=CC=CC=C1C(=O)O is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of 8-hydroxy-2,7-dimethyloctanoic acid. It is a dicarboxylic acid and a phthalic acid monoester.
The molecule OC[C@H]1O[C@@H](Oc2cccc3\C(OC(=O)c23)=C\c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O OC[C@H]1O[C@@H](Oc2cccc3\C(OC(=O)c23)=C\c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O is an isobenzofuranone that is thunberginol F attached to a beta-D-glucopyranosyl group at position 4 via a glycosidic linkage. It has been isolated from the roots of Scorzonera judaica . It has the role of plant metabolite . Its functional parent is thunberginol F . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as catechols  . It is also related to or classified as gamma-lactone  . It is also related to or classified as isobenzofuranone , monosaccharide derivative .
The molecule C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)N is a dipeptide formed from L-alanyl and L-glutamine residues. It has a role as a metabolite. It is a tautomer of an Ala-Gln zwitterion.
The molecule C[C@H](CC(C(C)C(=C)C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2[C@H](C[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)O)C)C is a pentacyclic triterpenoid that is 9beta,19-cyclolanost-25-ene substituted by an oxo group at position 3 and hydroxy groups at positions 7 and 23. It has been isolated from the leaves of Combretum quadrangulare. It has a role as a metabolite and a plant metabolite. It is a cyclic terpene ketone, a diol, a pentacyclic triterpenoid and a 3-oxo-5alpha-steroid. It derives from a hydride of a cycloartane.
The molecule C[C@H]1[C@@H](NC2=C(N1)N=C(NC2=O)N)[C@@H](C)NC3=CC=C(C=C3)C[C@@H]([C@@H]([C@@H](CO[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)[O-])O)O)O)O)O is trianion of 5,6,7,8-tetrahydromethanopterin arising from deprotonation of carboxy and phosphate OH groups; major species at pH 7.3. It is an organophosphate oxoanion and a dicarboxylic acid dianion. It is a conjugate base of a 5,6,7,8-tetrahydromethanopterin.
The molecule C1=CC(=C(C=C1O)Cl)C2=C(C(=C(C=C2Cl)Cl)Cl)Cl is a member of the class of hydroxybiphenyls that is phenol substituted in the 3-position by chlorine and in the 4-position by a 2,3,4,6-tetrachlorophenyl group. It is a member of monochlorobenzenes, a tetrachlorobenzene and a member of hydroxybiphenyls.
The molecule CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C is a polyprenol diphosphate compound having twelve prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.
The molecule C1C[N+]2(CCC1[C@H](C2)OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)CCCOC5=CC=CC=C5.[Br-] is a quaternary ammonium salt that is the bromide salt of aclidinium. A muscarinic acetylcholine M3 receptor antagonist, for the long-term maintenance treatment of bronchospasm associated with chronic obstructive pulmonary disease (COPD). It has a role as a muscarinic antagonist and a bronchodilator agent. It is a quaternary ammonium salt and an organic bromide salt. It contains an aclidinium.