mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>Cl[C@@H]1C=C[C@@H](O)[C@H]2[C@]1(O)C[C@]34SS[C@@H](C5=C(O)C(OC)=C(OC)C=C5)[C@H](C(N3O2)=O)N(C4=O)C</smiles> is Adametizine A. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C1=C(C=C(C(=C1O)[O-])O)C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)[O-])O)O)O</smiles> is an organic anion obtained by deprotonation of the malonyl carboxy as well as the 5- and 7-hydroxy groups of delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a delphinidin-5-olate 3-O-(6''-O-carboxylatoacetyl)-beta-D-glucoside(1-).
The molecule <smiles>O=C1C2=C(O)C=3C4=C(O)C(=C(C)C=C4[C@H](OC5OC(C(O)C(C5O)OC6OCC(O)C(C6O)O)C)[C@H](C3C=C2C(=O)C7=C1C=C(OC8OCC(O)C(C8O)O)C=C7O)O)C(=O)NCC(=O)O</smiles> is Pradimicin-T1. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>[H][C@@]12Cc3ccc4OCOc4c3CN1CCc1cc(OC)c(O)cc21</smiles> is (S)-cheilanthifoline. It is also related to or classified as berberine alkaloid, organic heteropentacyclic compound.
The molecule <smiles>CSCC[C@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O</smiles> is A pentapeptide composed of L-glutamic acid, L-arginine, glycine, L-methionine, and L-threonine joined in sequence by peptide linkages. It has the role of bacterial metabolite. Its functional parent is glycine. Its functional parent is L-glutamic acid. Its functional parent is L-arginine. Its functional parent is L-methionine. Its functional parent is L-threonine. It is also related to or classified as pentapeptide.
The molecule <smiles>C1COC(=O)N1</smiles> is an oxazolidinone that is 1,3-oxazolidine with an oxo substituent at position 2. It has a role as a metabolite. It is an oxazolidinone and a carbamate ester.
The molecule <smiles>Nc1c(ncn1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](CC(O)=O)C(O)=O</smiles> is A 1-(phosphoribosyl)imidazolecarboxamide resulting from the formal condesation of the darboxy group of 5-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid with the amino group of L-aspartic acid. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. Its functional parent is succinic acid. It is a conjugate acid of SAICAR(4-). It is also related to or classified as 1-(phosphoribosyl)imidazolecarboxamide.
The molecule <smiles>C([C@H](C(=O)[O-])OP(=O)([O-])[O-])O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH and carboxy groups of 2-phospho-D-glyceric acid; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 2-phospho-D-glyceric acid.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F</smiles> is 1-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[N+](C)(C)C[C@H](O)CC([O-])=O</smiles> is the (R)-enantiomer of carnitine. It has the role of water-soluble vitamin (role). It has the role of antilipemic drug. It has the role of nutraceutical. It has the role of nootropic agent. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as carnitine .
The molecule <smiles>CCC(=O)N1C[C@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC(C)C</smiles> is (6R,7S,8R)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-4-(1-oxopropyl)-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(=O)O)N</smiles> is the simplest (and the only achiral) proteinogenic amino acid, with a hydrogen atom as its side chain. It has a role as a nutraceutical, a hepatoprotective agent, an EC 2.1.2.1 (glycine hydroxymethyltransferase) inhibitor, a NMDA receptor agonist, a micronutrient, a fundamental metabolite and a neurotransmitter. It is an alpha-amino acid, a serine family amino acid and a proteinogenic amino acid. It is a conjugate base of a glycinium. It is a conjugate acid of a glycinate. It is a tautomer of a glycine zwitterion.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)COC(=O)CCCCCCCC[C@H](C)CCCCCCCC</smiles> is an alpha-D-glucuronosyl diglyceride in which the acyl groups at the 1- and 2-positions are (10R)-10-methyloctadecanoyl and palmitoyl (hexadecanoyl) respectively. It has a role as an antigen.
The molecule <smiles>[N]=N\N=N\N=[N-]</smiles> is hexanitride(.1-). It is also related to or classified as hexaatomic nitrogen, inorganic radical anion.
The molecule <smiles>CCC(C)C(NC(C)=O)C(O)=O</smiles> is an  isoleucine derivative that is the N-acetyl derivative of isoleucine. It has the role of human metabolite. It is also related to or classified as isoleucine derivative.
The molecule <smiles>O=C1OCC2=C(C3=CC4=C(OCO4)C=C3)C3=C(C=CC4=C3OCO4)C=C12</smiles> is A furonaphthodioxole that is furo[3',4':6,7]naphtho[1,2-d][1,3]dioxol-7(9H)-one substituted by a 1,3-benzodioxol-5-yl group at posiiton 10. It is a inhibitor of HBV, HCV and HSV-1 viruses. It has the role of antineoplastic agent. It has the role of anti-HBV agent. It has the role of plant metabolite. It is also related to or classified as lignan .  It is also related to or classified as furonaphthodioxole . It is also related to or classified as benzodioxoles.
The molecule <smiles>C[C@@]\\1([C@@H](/C/2=C/C3=C(C(=C(N3)CC4=C(C(=C(N4)/C=C\\5/[C@@]([C@@H](C(=N5)/C=C1\\[NH2+]2)CCC(=O)[O-])(C)CC(=O)[O-])CC(=O)[O-])CCC(=O)[O-])CCC(=O)[O-])CC(=O)[O-])CCC(=O)[O-])CC(=O)[O-]</smiles> is heptaanionic form of precorrin-2. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a precorrin-2.
The molecule <smiles>C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(C[C@@H]([C@@H]7C8=CC(=O)OC8)OC=O)O)C)C)C)C)O)O</smiles> is a cardenolide glycoside that is gitoxin in which the 16beta-hydroxy group has been formylated. It has a role as a metabolite. It derives from a gitoxin.
The molecule <smiles>C[N+](C)(C)CC(O)CC([O-])=O</smiles> is an amino-acid betaine that is butanoate substituted with a hydroxy group at position C-3 and a trimethylammonium group at C-4. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is butyrate. It is also related to or classified as amino-acid betaine.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C</smiles> is LSM-39238. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O</smiles> is conjugate base of alpha-D-glucosamine 1-phosphate. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)CN(C2=O)CC#C)C</smiles> is mixture of 20% (1R)-cis- (CHEBI:39372) and 80% (1R)-trans- (CHEBI:39373) isomers. It has a role as a pyrethroid ester insecticide. It is a member of cyclopropanes and an imidazolidinone. It contains a (1R)-cis-imiprothrin and a (1R)-trans-imiprothrin. It derives from a chrysanthemic acid.
The molecule <smiles>CC1=CC2=C(C(=C1)O)OC3=C(C(=C(C=C3)[C@H](CC(C)C)O)OC)C(=O)OC2</smiles> is a dibenzodioxocine that is 5H,7H-dibenzo[b,g][1,5]dioxocin-5-one substituted by a hydroxy group at position 11, a (1S)-1-hydroxy-3-methylbutyl group at position 3 and a methoxy and a methyl group at positions 4 and 9 respectively. It is isolated from the culture broth of Penicillium asperosporum and acts as an acyl-CoA:cholesterol acyltransferase inhibitor. It has a role as an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor, an antimicrobial agent and a Penicillium metabolite. It is a member of phenols, an aromatic ether, a lactone, a secondary alcohol and a dibenzodioxocine.
The molecule <smiles>CC(=O)CCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1</smiles> is A pyrazolidine that is phenylbutazone in which the two methylene hydrogens at postion 3 on the butyl chain are replaced by an oxo group. It has the role of non-steroidal anti-inflammatory drug. It has the role of non-narcotic analgesic. Its functional parent is phenylbutazone. It is also related to or classified as pyrazolidines, methyl ketone.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](COC(=O)C)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O)NC(=O)C)CO)O)O</smiles> is a linear amino trisaccharide comprising an N,9-O-diacetyl-alpha-neuraminyl residue (2->3)-linked to a beta-D-galactosyl residue, which is in turn linked (1->3) to N-acetyl-beta-D-glucosamine. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
The molecule <smiles>[H]C(=O)[C@H](C)O</smiles> is (S)-lactaldehyde. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is also related to or classified as lactaldehyde .
The molecule <smiles>C=CC[NH+]1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)O</smiles> is an organic cation obtained by protonation of the tertiary amino function of N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol.
The molecule <smiles>CC1OC(C)=C(O)C1=O</smiles> is A member of the class of furans that is 2,5-dimethylfuran carrying additional oxo and hydroxy groups at positions 3 and 4 respectively. It has been found particularly in strawberries and other such fruits. It has the role of flavouring agent. It has the role of fragrance. It has the role of plant metabolite. It is a conjugate acid of 4-hydroxy-2,5-dimethylfuran-3-olate.  It is also related to or classified as enol . It is also related to or classified as furans, cyclic ketone.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 1-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCN1C[C@@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br</smiles> is (6S,7S,8R)-7-(4-bromophenyl)-4-ethyl-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(CO)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidylglycerol(1-) that is the conjugate base of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoglycerol obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is a phosphatidylglycerol(1-) and a 1,2-diacyl-sn-glycero-3-phosphoglycerol(1-). It is a conjugate base of a 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoglycerol.
The molecule <smiles>C([C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC(=O)C)=O</smiles> is an aldehydo-N-acyl-D-mannosamine 6-phosphate that has acetyl as the acyl group. Its functional parent is aldehydo-D-mannosamine. It is a conjugate acid of N-acetyl-D-mannosamine 6-phosphate(2-). It is also related to or classified as aldehydo-N-acyl-D-mannosamine 6-phosphate .
The molecule <smiles>C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)CCC=C2C)C</smiles> is a diterpenyl phosphate that is the O-diphospho derivative of (-)-kolavenol It has a role as a plant metabolite. It is a diterpenyl phosphate and a member of octahydronaphthalenes. It is a conjugate acid of a (-)-kolavenyl diphosphate(3-). It is an enantiomer of a (+)-kolavenyl diphosphate.
The molecule <smiles>CCCCCCCc1cc(O)c2ccccc2[n+]1[O-]</smiles> is an inhibitor of the mitochondrial respiratory chain at cytochrome bc1 and of photosynthetic electron flow immediately before cytochrome b559. It is also related to or classified as quinoline N-oxide, monohydroxyquinoline.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)F</smiles> is 1-[[(3R,9R,10R)-16-(benzenesulfonamido)-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-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)NC(=O)[C@H](CCO)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)NC(=O)[C@H](CCO)O)O)OC)O)NC(=O)[C@H](CCO)O</smiles> is an amido trisaccharide fragment which mimicks the terminus of the O-polysaccharide of Vibrio cholerae O:1, serotype Ogawa. It derives from an alpha-D-mannose.
The molecule <smiles>CC(C)N1C(=O)CC2=C1C=CC(=C2)NC3=NC=C(C(=N3)NCC4=CC(=CC=C4)S(=O)(=O)C)C(F)(F)F</smiles> is a member of the class of pyrimidines that is pyrimidine which has been substituted at positions 2, 4, and 5 by (1-isopropyl-2-oxo-2,3-dihydro-1H-indol-5-yl)amino, [3-(methylsulfonyl)benzyl]amino, and trifluoromethyl groups, respectively. It is a sulfone, a secondary amino compound, a member of pyrimidines, a member of oxindoles and a member of (trifluoromethyl)benzenes.
The molecule <smiles>CN1CCC(CC1)=C1c2ccccc2CCc2cccnc12</smiles> is A benzo[5,6]cyclohepta[1,2-b]pyridine having a 1-methylpiperidin-4-ylidene group at the 11-position. It has the role of H1-receptor antagonist. It has the role of anti-allergic agent. It is also related to or classified as tertiary amine . It is also related to or classified as benzocycloheptapyridine.
The molecule <smiles>[O-]C(=O)[C@@H]1CC(=O)NC(=O)N1</smiles> is A dihydroorotate that is the conjugate base of (S)-dihydroorotic acid. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as dihydroorotate .
The molecule <smiles>C(/C=C/CC)(=O)[H]</smiles> is A 2-pentenal in which the double bond has (E)-configuration. It is found in cigarette smoke, virgin olive oil, and milk. It has the role of plant metabolite. It is also related to or classified as 2-pentenal .
The molecule <smiles>C[C@@H]([C@H](CC(=O)C(=O)O)O)O</smiles> is a ketoaldonic acid and a hexonic acid. It derives from a L-fuconic acid. It is a conjugate acid of a 2-dehydro-3-deoxy-L-fuconate.
The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1=O</smiles> is N-acetyl-D-mannosaminolactone. Its functional parent is 2-amino-2-deoxy-D-mannonic acid. It is also related to or classified as N-acyl-D-mannosaminolactone .
The molecule <smiles>CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)CO</smiles> is a pentacyclic triterpenoid that is lupane having a double bond at position 20(29) as well as 3beta-hydroxy and 28-hydroxymethyl substituents. It has a role as a metabolite, an antiviral agent, an analgesic, an anti-inflammatory agent and an antineoplastic agent. It is a pentacyclic triterpenoid and a diol. It derives from a hydride of a lupane.
The molecule <smiles>O[C@@H](CC([O-])=O)C([O-])=O</smiles> is an optically active form of malate having (S)-configuration. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as malate(2-) .
The molecule <smiles>C[C@H](O)C([O-])=O</smiles> is an optically active form of lactate having (S)-configuration. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as lactate .
The molecule <smiles>C1=CC2=C(C(=C1)Cl)N(C(=O)S2)CC(=O)[O-]</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of benazolin. It is a conjugate base of a benazolin.
The molecule <smiles>C1=CC=C(C=C1)CCNC(=S)SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of S-[(2-phenylethyl)carbamothioyl]glutathione; major species at pH 7.3. It is a conjugate base of a S-[(2-phenylethyl)carbamothioyl]glutathione.
The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4(C)CCC[C@@](C)(C([O-])=O)[C@@]4([H])[C@H](C=O)[C@@]3(CC1=C)C2</smiles> is conjugate base of gibberellin A12 aldehyde. It is also related to or classified as gibberellin carboxylic acid anion.
The molecule <smiles>O([C@H]1[C@H](O)[C@H](O[C@H](O)[C@H]1O)CO)[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O</smiles> is A disaccharride consisting of beta-D-xylopyranose and alpha-D-mannopyranose joined in sequence by a (1->3) glycosidic bond. It is also related to or classified as glycoside . It is also related to or classified as glycosylmannose.
The molecule <smiles>C1[C@H]2[C@H]([C@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N</smiles> is 4-[4-[(6R,7R,8S)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>CC(=CCCC(C)(C=C)O)C</smiles> is a monoterpenoid that is octa-1,6-diene substituted by methyl groups at positions 3 and 7 and a hydroxy group at position 3. It has been isolated from plants like Ocimum canum. It has a role as a plant metabolite, a volatile oil component, an antimicrobial agent and a fragrance. It is a tertiary alcohol and a monoterpenoid.
The molecule <smiles>CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O</smiles> is a cephalosporin antibiotic containing at the 7beta-position of the cephem skeleton an (R)-amino(phenyl)acetamido group. It has a role as an antimicrobial agent. It is a cephalosporin and a beta-lactam antibiotic allergen.
The molecule <smiles>O([C@H]1[C@H](O)[C@H](O[C@H](O)[C@@H]1O)CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A alpha-D-Glcp-(1->4)-[alpha-D-Glcp-(1->6)]-D-Glcp which has alpha- configuration at the anomeric carbon of the non-terminal glucopyranose ring. It is also related to or classified as beta-D-Glcp-(1->3)-[beta-D-Glcp-(1->6)]-D-Glcp .
The molecule <smiles>C1=CC=C(C(=C1)CO)O</smiles> is a hydroxybenzyl alcohol that is phenol substituted by a hydroxymethyl group at C-2. It has a role as a human urinary metabolite. It is an aromatic primary alcohol and a hydroxybenzyl alcohol. It derives from a phenol and a benzyl alcohol.
The molecule <smiles>C1CN[C@H](CN1)C(=O)N</smiles> is a piperazine-2-carboxamide having (R)-configuration. It is a conjugate base of a (R)-piperazin-4-ium-2-carboxamide(1+). It is an enantiomer of a (S)-piperazine-2-carboxamide.
The molecule <smiles>CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(O)=O</smiles> is A dipeptide formed from L-leucine and L-phenylalanine residues. It has the role of metabolite. Its functional parent is L-leucine. Its functional parent is L-phenylalanine. It is also related to or classified as dipeptide .
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 4,4,4-trifluoro-N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C(C)S)C)C(C)S)C)C(=C3CCC(=O)[O-])C)CCC(=O)[O-].[Fe]</smiles> is the cyclic tetrapyrrole anion that is ferroheme c protonated to pH 7.3. It has a role as a cofactor. It is a conjugate base of a ferroheme c.
The molecule <smiles>C[C@H]1CC[C@@H]([C@@H]2[C@@]13[C@H]2[C@@](CC3)(C)O)C(C)C</smiles> is a sesquiterpenoid consisting of octahydro-1H-cyclopenta[1,3]cyclopropa[1,2]benzen-3-ol carrying two additional methyl substituents at positions 3 and 7 as well as an isopropyl substituent at position 4 (the 3S,3aS,3bS,4R,7S,7aS diastereomer). It is a sesquiterpenoid, a tertiary alcohol and a carbotricyclic compound.
The molecule <smiles>C[C@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O)N</smiles> is a UDP-amino sugar having 4-amino-4,6-dideoxy-L-N-acetyl-beta-L-altrosamine as the amino sugar component. It derives from a beta-L-altrose. It is a conjugate acid of an UDP-4-amino-4,6-dideoxy-L-N-acetyl-beta-L-altrosamine(1-).
The molecule <smiles>O=C1N(C(C(=O)O)C(OC(=O)CC(OC(=O)CC(CC(=O)OC2OC(C(OC)C(C2OC)OC(=O)CCC(=O)O)CC)C)CC=CCCCCCCCC)CN(C1C(O[C@@H]3O[C@H](CN)[C@H](C3)O)[C@H]4O[C@@H](N5C(=O)NC(=O)C=C5)C[C@@H]4O)C)C</smiles> is Muraminomicin C. Its functional parent is pentacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C=1(C=C(C=NC1)Cl)OC(=O)C2=CC3=C(S2)C=CC=C3</smiles> is 5-Chloropyridin-3-yl benzo[b]thiophene-2-carboxylate. It has the role of anticoronaviral agent. It is also related to or classified as 1-benzothiophenes.
The molecule <smiles>CCC(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)CN3CCOCC3)C4=CC=CC=C4)CO</smiles> is 1-[(2S,3R)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-1-oxoethyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-1-propanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=CC(=C(C=C1O)C(=O)O)O</smiles> is a dihydroxybenzoic acid having the two hydroxy groups at the 2- and 5-positions. It has a role as a MALDI matrix material, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, a human metabolite, a fungal metabolite and a mouse metabolite. It derives from a benzoic acid. It is a conjugate acid of a 2,5-dihydroxybenzoate.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O</smiles> is a fatty amide resulting from the formal condensation of the carboxy group of oleic acid with the amino group of L-glutamic acid. It is a N-acyl-L-glutamic acid and a N-(fatty acyl)-L-alpha-amino acid. It derives from an oleic acid. It is a conjugate acid of a N-oleoyl-L-glutamate(2-).
The molecule <smiles>CN1C[C@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> is LSM-39243. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCC/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</smiles> is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,11Z,14Z,17Z)-icosatetraenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,11Z,14Z,17Z)-icosatetraenoyl-CoA.
The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)C1O)[C@@H](O)CO</smiles> is the furanose form of L-gulose. It is also related to or classified as L-gulose .
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC</smiles> is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are hexadecyl and butanoyl respectively. It is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine and a butyrate ester.