mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(=C\C=C\[C@H](CCCC(O)=O)O)\C/C=C\C/C=C\C/C=C\CC</smiles> is 5S-HEPE. It is a conjugate acid of 5(S)-HEPE(1-). It is also related to or classified as HEPE.
The molecule <smiles>[C@H]1([C@H]([C@H](CC1=O)SC[C@H](NC(CC[C@H](N)C(=O)O)=O)C(=O)NCC(=O)O)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)O</smiles> is A glutathione conjugate obtained by formal 1,4-addition of the thiol function of glutathione to the enone function of prostaglandin A2 (where the newly formed stereocentre at position 11 has S-configuration). Its functional parent is prostaglandin A2. It is a conjugate acid of (S)-PGA2-S-glutathione conjugate(2-). It is also related to or classified as organic sulfide .  It is also related to or classified as prostanoid . It is also related to or classified as glutathione conjugate.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are specified as stearoyl and linoleoyl respectively. It derives from a linoleic acid and an octadecanoic acid. It is a tautomer of a 1-stearoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion.
The molecule <smiles>C[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A deoxygluconolactone with the hydroxy group at position 6 replaced by hydrogen. It is also related to or classified as deoxygluconolactone.
The molecule <smiles>COCC(=O)NCCC(=O)N1CCCC1</smiles> is a monocarboxylic acid amide that is acetamide substituted by a methoxy group at position 2 and a 3-oxo-3-(pyrrolidin-1-yl)propyl group at the nitrogen atom. It has a role as a human urinary metabolite. It is a monocarboxylic acid amide and a member of pyrroles.
The molecule <smiles>CC(=CCC1=C(C=CC(=C1O)O)C2=COC3=CC(=CC(=C3C2=O)O)O)C</smiles> is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone with additional hydroxy groups at positions 5, 3' and 4' and a prenyl group at position 2'. Isolated from the roots of Psorothamnus arborescens, it exhibits antileishmanial activity. It has a role as a metabolite and an antileishmanial agent.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3S,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(NC(P(=O)(OCC)OCC)C)(N(N=O)CCCl)=O</smiles> is A member of the class of N-nitrosoureas that is ethyl diethylphosphonate in the hydrogen at position 1 of the ethyl group attached to the phosphorus has been replaced by a [(2-chloroethyl)(nitroso)carbamoyl]amino group. It is also related to or classified as organochlorine compound . It is also related to or classified as organic phosphonate, N-nitrosoureas.
The molecule <smiles>P(OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(C)=O)(=O)(OCC[N+](C)(C)C)[O-]</smiles> is A 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine betaine which has octadecyl as the alkyl group. PAF is a potent phospholipid activator and mediator of many leukocyte functions, including platelet aggregation, inflammation, and anaphylaxis. It has the role of beta-adrenergic antagonist. It has the role of vasodilator agent. It has the role of antihypertensive agent. It has the role of bronchoconstrictor agent. It has the role of hematologic agent. It is also related to or classified as 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine .
The molecule <smiles>OC[C@H]1OC(=O)C[C@@H](O)[C@@H]1O</smiles> is A deoxygluconolactone with the hydroxy group at position 2 replaced by hydrogen. It is also related to or classified as deoxygluconolactone.
The molecule <smiles>CO[C@H]1CC2=C(C(=O)C3=C(C=CC=C3O2)O)[C@@]([C@@H]1O)(C(=O)OC)O</smiles> is a member of the class of xanthones that is methyl-9-oxo-2,3,4,9-tetrahydro-1H-xanthene-1-carboxylate substituted by hydroxy groups at positions 1, 2 and 8 and a methoxy group at position 3 (the 1R,2R,3S stereoisomer). It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a member of phenols, an ether, a member of xanthones and a methyl ester.
The molecule <smiles>O.O.O.[Ca++].CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O.CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O</smiles> is A hydrate that is the trihydrate form of atorvastatin calcium. It has the role of xenobiotic. It has the role of environmental contaminant. It is also related to or classified as hydrate, statin (synthetic).
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=C(C=C2)/C=C/C(=O)C=3C(OC)=CC(OC)=CC3O)CO</smiles> is 4,2'-Dihydroxy-4',6'-dimethoxychalcone 4-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@]1([C@H](COC1=O)Cc1ccc2OCOc2c1)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cc(OC)c(OC)c(OC)c1</smiles> is podorhizol beta-D-glucoside. Its functional parent is podorhizol.  It is also related to or classified as beta-D-glucoside .  It is also related to or classified as gamma-lactone . It is also related to or classified as benzyl alcohols, aromatic ether, benzodioxoles.
The molecule <smiles>S(O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(O)=O)C)[H])([C@@H](O)C[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H])(O)(=O)=O</smiles> is 7-Sulfocholic acid. It is a conjugate acid of cholate 7-sulfate(2-). It is also related to or classified as cholanoid.
The molecule <smiles>CCCCCCCCCCCCCCCCC</smiles> is A straight-chain alkane with 17 carbon atoms. It is a component of essential oils from plants like Opuntia littoralis and Annona squamosa. It has the role of volatile oil component. It has the role of plant metabolite. It is also related to or classified as long-chain alkane .
The molecule <smiles>C=12C(C3=NC=CC4=CC5=C(C(C1C=C6C(=C2)OCO6)=C34)OCO5)=O</smiles> is an oxoaporphine alkaloid that is 7H-dibenzo[de,g]quinolin-7-one which is substituted by methylenedioxy grups at the 1,2 and 9,10 positions. Compared with liriodenine, which lacks the 9,10-methylenedioxy group, cassameridine displays only moderate antifungal activity. It has the role of plant metabolite. It is also related to or classified as oxoaporphine alkaloid, organonitrogen heterocyclic compound, cyclic ketone, organic heterohexacyclic compound, cyclic acetal.
The molecule <smiles>O=C1C=2OC([C@H]3C[C@H](OC(=O)C(CC)C)[C@@H](C[C@H]3C2C(=O)C4=C1C=5O[C@@H]6[C@H](OC[C@@]6(C5C(=C4)O)C)O)C)(C)C</smiles> is Naphthablin B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCCCCC[C@H](CCCCC[C@@H](O)C(N)=O)OC(=O)[C@@H]1CC=CN1C(=O)C1=CC=CC=C1O</smiles> is A carboxylic ester resulting from the formal condensation of the carboxy group of (2S)-1-(2-hydroxybenzoyl)-2,3-dihydro-1H-pyrrole-2-carboxylic acid with the hydroxy group of (2R,8R)-2,8-dihydroxytetradecanamide. It is a metabolite isolated from Pseudomonas putida,, which resides in the rhizosphere of rice plants. The compound selectively inhibits the growth of Pseudomonas aeruginosa at low-micromolar concentrations. It has the role of antibacterial agent. It has the role of bacterial metabolite. Its functional parent is salicylic acid. It is also related to or classified as primary carboxamide . It is also related to or classified as tertiary carboxamide .  It is also related to or classified as pyrroline . It is also related to or classified as carboxylic ester . It is also related to or classified as phenols . It is also related to or classified as secondary alcohol . It is also related to or classified as benzamides.
The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O</smiles> is A prostanoid that is the C-11 epimer of PGE2. It has the role of mouse metabolite. It has the role of human metabolite. It has the role of rat metabolite. It is also related to or classified as diol . It is also related to or classified as prostanoid . It is also related to or classified as secondary alcohol . It is also related to or classified as hydroxy monocarboxylic acid, cyclic ketone.
The molecule <smiles>[C@H]1([C@H]([C@H](CC1=O)SC[C@H](NC(CC[C@H]([NH3+])C(=O)[O-])=O)C(=O)NCC(=O)[O-])/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)[O-]</smiles> is A prostanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of (S)-PGA2-S-glutathione conjugate; major species at pH 7.3. Its functional parent is prostaglandin A2(1-). Its functional parent is glutathionate(1-). It is also related to or classified as prostanoid anion.
The molecule <smiles>C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)[NH2+]C1</smiles> is a secondary ammonium ion resulting from the protonation of the amino group of solasodine. The major species at pH 7.3. It has a role as an antineoplastic agent, an anticonvulsant, an antifungal agent, an antiinfective agent, an antioxidant, an antipyretic, an antispermatogenic agent and an apoptosis inducer. It is a conjugate acid of a solasodine.
The molecule <smiles>CC1=CC=CC=C1OCC(CO)O</smiles> is a glycerol ether in which a single 2-methylphenyl group is attached at position 1 of glycerol via an ether linkage. It is an aromatic ether and a glycerol ether. It derives from an o-cresol.
The molecule <smiles>Br.C1CNC[C@H](C2=C1C=C(C(=C2)O)O)C3=CC=CC=C3</smiles> is A hydrobromide obtained by combining (S)-SKF 38393 with one molar equivalent of hydrogen bromide. It is also related to or classified as hydrobromide .
The molecule <smiles>OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc3oc(cc(=O)c3c2O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is the conjugate base of isovitexin 2''-O-beta-D-glucoside arising from selective deprotonation of 6-hydroxy group; major species at pH 7.3. It is also related to or classified as organic anion.
The molecule <smiles>Cl[C@@]12C(=O)C3=C(O)C4=C(O)C=C3C([C@@]1(OC(C)(C)[C@@H](C2)Cl)CC=C(CCC(C(C4)=C)Cl)C)=O</smiles> is Napyradiomycin C2. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>COC1=CC2=NC=CC(=C2C=C1C(=O)N)OC3=CC(=C(C=C3)NC(=O)NC4CC4)Cl.CS(=O)(=O)O</smiles> is a methanesulfonate salt obtained by reaction of lenvatinib with one molar equivalent of methanesulfonic acid. A multi-kinase inhibitor and orphan drug used (as its mesylate salt) for the treatment of various types of thyroid cancer that do not respond to radioiodine. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor, a fibroblast growth factor receptor antagonist, an orphan drug, a vascular endothelial growth factor receptor antagonist and an antineoplastic agent. It contains a lenvatinib(1+).
The molecule <smiles>OS(O)(=O)=O.NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O</smiles> is arbekacin sulfate. Its functional parent is arbekacin. It is also related to or classified as aminoglycoside sulfate salt.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C(C(C)(C)OC)O)/C)/C)/C)C</smiles> is a carotenoid ether that is spheroidene substituted at position 2 by a hydroxy group. It is a carotenoid ether and a carotenol. It derives from a spheroidene.
The molecule <smiles>Cc1c(CCCO)[nH]c(=O)[nH]c1=O</smiles> is A pyrimidone that is thymine in which the hydrogen at position 6 is substituted by a 3-hydroxypropyl group. Its functional parent is thymine. It is also related to or classified as primary alcohol . It is also related to or classified as pyrimidone.
The molecule <smiles>[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2[NH3+])C([O-])=O</smiles> is zwitterionic form of 7beta-aminocephalosporanic acid. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>[C@H]1([C@H]([C@@H](CC1=O)SC[C@H](NC(CC[C@H](N)C(=O)O)=O)C(=O)NCC(=O)O)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)O</smiles> is A glutathione conjugate obtained by formal 1,4-addition of the thiol function of glutathione to the enone function of prostaglandin A2 (where the newly formed stereocentre at position 11 has R-configuration). Its functional parent is prostaglandin A2. It is a conjugate acid of (R)-PGA2-S-glutathione conjugate(2-). It is also related to or classified as organic sulfide .  It is also related to or classified as prostanoid . It is also related to or classified as glutathione conjugate.
The molecule <smiles>CCC(C)C(NC)C(O)=O</smiles> is an isoleucine derivative that is isoleucine in which one of the hydrogens attached to the alpha-nitrogen is substituted by a methyl group. It is also related to or classified as N-methyl-amino acid, isoleucine derivative.
The molecule <smiles>CCCCCC/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</smiles> is an octadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11E)-octadecenoic acid. It derives from a trans-vaccenic acid. It is a conjugate acid of an (11E)-octadecenoyl-CoA(4-).
The molecule <smiles>O=C1C(OC)=C(O)C=2C=C3O[C@@H](C)C=CC3=C(C2C1=O)O</smiles> is Leptospyranonaphthazarin A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCCCCCCC(=O)OCCC</smiles> is an octanoate ester resulting from the formal condensation of the carboxy group of octanoic acid (caprylic acid) with the hydroxy group of propan-1-ol. It has a role as a metabolite.
The molecule <smiles>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\\COP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an undecaprenyl phosphate having three (E)- and seven (Z)-double bonds. It is a conjugate acid of a tritrans,heptacis-undecaprenyl phosphate(2-).
The molecule <smiles>CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine having acetyl as the acyl substituent. It has a role as a human metabolite. It derives from an acetic acid. It is a conjugate base of an O-acetylcarnitinium.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]2NC(C)=O)[C@@H]1O</smiles> is A linear amino trisaccharide comprised of a (1->3)-linked sequence of N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-galactosamine residues. It has the role of epitope. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>C1=CC(=CC=C1C(=O)O)F</smiles> is a fluorobenzoic acid carrying a fluoro substituent at position 4. It has a role as a bacterial xenobiotic metabolite. It is a conjugate acid of a 4-fluorobenzoate.
The molecule <smiles>C1CCN2[C@H](CN(C1)CC3CCOCC3)[C@H]([C@H]2CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5F</smiles> is [(8S,9R,10S)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]1[C@@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H]7C(=O)N[C@@H](C8=C(C(=CC(=C8)O)O)C9=C(C=CC(=C9)[C@H](C(=O)N7)NC(=O)[C@@H]5NC(=O)[C@@H](NC(=O)[C@@H]([C@@H](C1=CC(=C(O4)C=C1)Cl)O)NC(=O)[C@@H](CC(C)C)NC)CC(=O)N)O)C(=O)O)O[C@H]1C[C@]([C@H]([C@@H](O1)C)O)(C)N)Cl)CO)O)O)(C)N)O</smiles> is a complex glycopeptide antibiotic that is isolated from Amycolatopsis orientalis. It has a role as an antimicrobial agent and a bacterial metabolite. It is a glycopeptide and a disaccharide derivative. It derives from a vancomycin aglycone. It is a conjugate base of a chloroeremomycin(2+).
The molecule <smiles>Cn1c2nc(Cl)[n-]c2c(=O)n(C)c1=O</smiles> is the anion resulting from the removal of the proton fron the purine ring of 8-chlorotheophylline. It is also related to or classified as organic nitrogen anion.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)NC(=O)C)O)O)O</smiles> is an amino pentasaccharide comprised of a tetrasaccharide chain of beta-D-galactosyl, N-acetyl-alpha-D-galactosaminyl, beta-D-galactosyl and N-acetyl-D-glucosaminyl residues linked sequentially (1->3), (1->3) and (1->4), with an alpha-L-fucosyl residue linked (1->2) to the galactosyl residue proximal to the reducing-end glucosaminyl residue. It has a role as an epitope. It is an amino pentasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C1CN2C=C(COC[C@@H](NC(=O)[C@H]1CC3=CC=CC=C3)C4=CC=CC=C4)N=N2</smiles> is (4S,7S)-7-phenyl-4-(phenylmethyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=C(C=C(C(=C1[N+](=O)[O-])N[C@@H](CCC(=O)N)C(=O)O)[N+](=O)[O-])[N+](=O)[O-]</smiles> is an L-alpha-amino acid that is L-glutamine substituted at the alpha-nitrogen by a 2,4,6-trinitrophenyl group. It has a role as an epitope. It is a non-proteinogenic L-alpha-amino acid, a L-glutamine derivative and a C-nitro compound. It contains a 2,4,6-trinitrophenyl group.
The molecule <smiles>C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O)C)O)C</smiles> is a bile acid anion that is the conjugate base of 3beta,12alpha-dihydroxy-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group. The 3beta-hydroxy epimer of deoxycholate. It is the major microspecies at pH 7.3. It is a conjugate base of a 3beta,12alpha-dihydroxy-5beta-cholan-24-oic acid.
The molecule <smiles>O=P([O-])(O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2O[C@@H]([C@H]([C@@H]([C@H]2[NH3+])O)O)CO)O)O)O)O)OCC(COC(CCCCCCCCCCCCCCCCC)=O)OC(=O)CCCCCCC/C=C\CCCCCCCC</smiles> is A 6-(alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol zwitterion arising from deprotonation of the phosphate OH group of 6-(alpha-D-glucosaminyl)-(1-stearoyl,2-(9Z)-octadecenoyl-sn-glycero-3-phospho)-1D-myo-inositol; major species at pH 7.3. It is also related to or classified as 6-(alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol zwitterion .
The molecule <smiles>COc1ccc2c(cccc2c1C(F)(F)F)C(=S)N(C)CC(O)=O</smiles> is tolrestat. It has the role of EC 1.1.1.21 (aldehyde reductase) inhibitor. It is also related to or classified as naphthalenes.
The molecule <smiles>CCCCCCCCCC(=O)O</smiles> is a C10, straight-chain saturated fatty acid. It has a role as an antibacterial agent, an anti-inflammatory agent, a human metabolite, a volatile oil component, a plant metabolite and an algal metabolite. It is a straight-chain saturated fatty acid and a medium-chain fatty acid. It is a conjugate acid of a decanoate. It derives from a hydride of a decane.
The molecule <smiles>Nc1nc2N=C[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N(CO)c2c(=O)[nH]1</smiles> is A 5,6-dihydrofolic acid that is (6S)-5,6-dihydrofolic acid substituted at position 5 by a hydroxymethyl group.  It is also related to or classified as hemiaminal . It is also related to or classified as 5,6-dihydrofolic acid.
The molecule <smiles>CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)O)O)O)O</smiles> is a glycosyloxyisoflavone that is daidzein in which the phenolic hydrogen at position 7 has been replaced by a 6-O-acetyl-beta-D-glucosyl residue. It has a role as a plant metabolite and a human xenobiotic metabolite. It is a beta-D-glucoside, an O-acyl carbohydrate, an acetate ester, a glycosyloxyisoflavone, a hydroxyisoflavone, a monosaccharide derivative and a member of phenols. It derives from a daidzein.
The molecule <smiles>C1CC1C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=NC=CN=C5</smiles> is (6R,7R,8R)-7-[4-(2-cyclopropylethynyl)phenyl]-8-(hydroxymethyl)-4-[oxo(2-pyrazinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@]12CC([C@H]3C14[C@@H](C(=O)OC2)OC(=O)[C@@]4(CC3)O)(C)C</smiles> is a sesquiterpene lactone isolated from Aspergillus aculeatus. It has a role as an Aspergillus metabolite. It is a sesquiterpene lactone, a tertiary alcohol and an organic heterotetracyclic compound.
The molecule <smiles>CC\\1=C(C2=C(/C1=C\\C3=CC=C(C=C3)S(=O)(=O)C)C=CC(=C2)F)CC(=O)O</smiles> is a sulfone metabolite of sulindac that inhibits cell growth by inducing apoptosis independently of cyclooxygenase inhibition. It inhibits the development and induces regression of premalignant adenomatous polyps. Lipoxygenase and Cox-2 inhibitor. It has a role as a cyclooxygenase 2 inhibitor, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor and an apoptosis inducer. It is a sulfone, a monocarboxylic acid and an organofluorine compound. It derives from a sulindac.
The molecule <smiles>[NH2+]([C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)[O-])CO)=O)CCCC[NH3+])=O)[C@@H](C)CC)=O)CC(=O)N)=O)CCC(N)=O)=O)CCCC[NH3+])=O)CC(=O)N)=O)CCCNC(N)=[NH2+])=O)C(C)C)=O)C)=O)CC(C)C)=O)CC(=O)N)=O)C)=O)CCCNC(N)=[NH2+])=O)C)=O)CCCNC(N)=[NH2+])=O)C)=O)CC(C)C)=O)CC1=CC=CC=C1)=O)C(O)C)=O)CC2=CC=C(C=C2)O)CCCC[NH3+])=O)CC(=O)N)=O)CCCNC(N)=[NH2+])=O)CC(C)C)=O)CC(=O)N)=O)C(C)O)C(=O)CCCC[C@@H]3[C@]4([C@@](CS3)(NC(N4)=O)[H])[H]</smiles> is 310 helical peptide with hyaluronic acid binding domains. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)([O-])OP(=O)([O-])[O-])O</smiles> is an organophosphate oxoanion arising from deprotonation of the three diphosphate OH groups of 8-oxo-dGDP; major species at pH 7.3. It is a conjugate base of an 8-oxo-dGDP.
The molecule <smiles>C1=CC(=O)C=C2C1=CC3=C(N2C[C@@H]([C@@H]([C@@H](CO)O)O)O)NC(=O)NC3=O</smiles> is riboflavin in which the nitrogen at position 5 is replaced by CH and the methyl groups at positions 7 and 8 are substituted by hydrogen and hydroxy, respectively. It has a role as a prosthetic group. It derives from a riboflavin. It is a conjugate acid of a 7,8-didemethyl-8-hydroxy-5-deazariboflavin(1-).
The molecule <smiles>C1CCC(C1)NC(=O)N2[C@H]([C@H](C23CN(C3)C(=O)C4CCC4)C5=CC=CC=C5)CO</smiles> is (2R,3R)-6-[cyclobutyl(oxo)methyl]-N-cyclopentyl-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptane-1-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(=O)C(=O)C1=CC=CC=C1</smiles> is an alpha-diketone that consists of 1-phenylpropane bearing keto substituents at positions 1 and 2. It is found in coffee. It has a role as a plant metabolite. It is an alpha-diketone and an aromatic ketone. It derives from a hydride of a propylbenzene.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C6=CC=C(C=C6)O)CO)O)O)O)O)O</smiles> is a kaempferol O-glucoside that is kaempferol attached to a alpha-L-rhamnopyranosyl(1->2)-beta-D-glucopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7. Isolated from the aerial parts of Vicia faba and Lotus edulis, it exhibits inhibitory activity against topoisomerase I. It has a role as a metabolite, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a plant metabolite. It is an alpha-L-rhamnoside, a kaempferol O-glucoside and a dihydroxyflavone.