mingxuzhang/ChEBI-Augmented huggingface dataset:
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](O[C@@H]1CO)O[C@@H]1[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]1O[C@H]1O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]1[NH3+]</smiles> is A quadruply-charged organic cation obtained by protonation of the four free amino groups of 2'''-acetyl-6'''-hydroxyneomycin C; major species at pH7.3. It is a conjugate acid of 2'''-acetyl-6'''-hydroxyneomycin C. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)CO)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)CO)O)NC(=O)C)O)O)O</smiles> is an amino pentasaccharide consisting of a di-N-acetylated lactosediamine to which is linked (1->3) an alpha-L-fucosyl residue and which is in turn linked (1->3) to the galectose residue of a second lactose moiety. Saccharide portion of the antigen lacdiNAc fucopentaose-BSA. It is an amino pentasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C[NH2+][C@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl</smiles> is an ammonium ion resulting from the protonation of the amino group of sertraline. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a sertraline.
The molecule <smiles>C[C@H](OP(O)(O)=O)C(O)=O</smiles> is the (S)-enantiomer of 2-phospholactic acid. It is a conjugate acid of 2-phospho-L-lactate. It is a conjugate acid of 2-phosphonato-L-lactate(3-). It is also related to or classified as 2-phospholactic acid . It is also related to or classified as carboxyalkyl phosphate.
The molecule <smiles>c1cnc2c(c1)ccc1cccnc21</smiles> is 1,10-phenanthroline. It has the role of EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor. It has the role of EC 2.7.1.1 (hexokinase) inhibitor. It is also related to or classified as phenanthroline .
The molecule <smiles>[H][C@@]12CC[C@]3(C)Oc4c(C[C@]3([H])[C@@]1(C)CCC(=O)C2(C)C)c(O)cc(C)c4C=O</smiles> is Phomoarcherin C. It has the role of metabolite. It is also related to or classified as hydroxyisoflavans.
The molecule <smiles>CC(CCC[C@@H]1[C@H](CCC1=O)CC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a monosaccharide derivative that is (-)-11-hydroxy-9,10-dihydrojasmonic acid attached to a beta-D-glucopyranosyl residue at position 11 via a glycosidic linkage. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative and a dihydrojasmonic acid. It derives from a (-)-11-hydroxy-9,10-dihydrojasmonic acid.
The molecule <smiles>O[C@@H](CC\C=C\c1ccc(O)cc1)CCc1ccc(O)cc1</smiles> is A  diarylheptanoid that is hept-6-en-3-ol substituted by two 4-hydroxyphenyl groups at the terminal carbon atoms respectively (the S-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis and has been shown to inhibit NO production. It has the role of plant metabolite. 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 diarylheptanoid.
The molecule <smiles>[H]O[H].[H]O[H].NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O</smiles> is lisinopril dihydrate. It has the role of antihypertensive agent. It is also related to or classified as hydrate.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)NC(=O)C)O)O)O</smiles> is a branched heptasaccharide derivative consisting of a D-GlcNAc residue at the reducing end with a D-Man-alpha(1->6)-[D-Xyl-beta(1->2)-D-Man-alpha(1->3)]-D-Man-beta(1->4)-GlcNAc moiety attached via a beta-(1->4)-linkage and an L-Fuc residue attached via an alpha-(1->3)-linkage. It has a role as a carbohydrate allergen.
The molecule <smiles>CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CCCCC4O)O</smiles> is tetraanion of 6-hydroxycyclohex-1-ene-1-carbonyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a 6-hydroxycyclohex-1-ene-1-carbonyl-CoA.
The molecule <smiles>CC(NC(=O)CCCP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O)C(O)=O</smiles> is an alanine derivative having a 4-(4-nitrophenylphospho)butanoyl group attached to the nitrogen of alanine. It is also related to or classified as alanine derivative, C-nitro compound, aryl phosphonate.
The molecule <smiles>NC(CSSCC(N)C(O)=O)C(O)=O</smiles> is A sulfur-containing amino acid obtained by the oxidation of two cysteine molecules which are then linked via a disulfide bond. It has the role of mouse metabolite. It has the role of human metabolite.   It is also related to or classified as organic disulfide . It is also related to or classified as cysteine derivative, sulfur-containing amino acid.
The molecule <smiles>[H][C@@]12CC[C@]3(C)Oc4c(C[C@]3([H])[C@@]1(C)CCC(=O)C2(C)C)c(O)cc1C(=O)OCc41</smiles> is Phomoarcherin B. It has the role of metabolite. It is also related to or classified as hydroxyisoflavans.
The molecule <smiles>C([C@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O)N</smiles> is a hexosamine that is beta-L-idopyranose in which the hydroxy groups at positions 2 and 6 are replaced by amino groups It derives from a beta-L-idopyranose.
The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)CC[C@H](O)[C@]2(C)CO</smiles> is Rotungenic acid. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>N[C@H]1CC(=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A trihydroxycyclohexanone that is cyclohexanone having three hydroxy groups located at positions 2, 3 and 4 as well as an amino group at position 5 (the 2S,3R,4S,5R-diastereomer). Its functional parent is scyllo-inositol. It is also related to or classified as primary amino compound, trihydroxycyclohexanone.
The molecule <smiles>CC(C)CC(C)(C)C</smiles> is an alkane that consists of pentane bearing two methyl substituents at position 2 and a single methyl substituent at position 4. It has a role as a fuel additive, a non-polar solvent and a nephrotoxin. It is an alkane and a volatile organic compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 25 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
The molecule <smiles>[H][C@@]12CC[C@]3(C)Oc4c(C[C@]3([H])[C@@]1(C)CC[C@H](O)C2(C)C)c(O)cc1C(=O)OCc41</smiles> is Phomoarcherin A. It has the role of metabolite. It is also related to or classified as hydroxyisoflavans.
The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C=C\\C=C\\[C@H]1[C@@H](O1)CCCC(=O)O)O</smiles> is an oxylipin that is the (5S,6S)-epoxy-(15S)-hydroxy derivative of 7E,9E,11Z,13E-icosa-7,9,11,13-tetraenoic acid. It has a role as a metabolite. It is a polyunsaturated fatty acid, an oxylipin and a long-chain fatty acid.
The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)CC[C@H](O)[C@@]2(C)CO</smiles> is Rotundic acid. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>OC[C@H]1OC(OC(=O)c2c[nH]c3cc(O)ccc23)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an O-acyl carbohydrate obtained by formal condensation of the carboxy group of 6-hydroxyindole-3-carboxylic acid with the anomeric hydroxy group of D-glucose. It has the role of metabolite. Its functional parent is indole-3-carboxylic acid.  It is also related to or classified as D-glucoside . It is also related to or classified as indolyl carbohydrate, O-acyl carbohydrate.
The molecule <smiles>C1=CC(=C(C=C1[NH3+])Cl)[NH3+]</smiles> is an organic cation obtained by protonation of the two amino groups of 2-chloro-1,4-phenylenediamine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 2-chloro-1,4-phenylenediamine.
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]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O)(C)C)C)C)C)C)C(=O)[O-])O)O)CO)O)O)O)O)O</smiles> is the monocarboxylic acid anion formed from soyasaponin I. It is the major microspecies present at pH 7.3. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a soyasaponin I.
The molecule <smiles>[H]C(=O)[C@H](O)COP(O)(O)=O</smiles> is D-glyceraldehyde 3-phosphate. It has the role of mouse metabolite. Its functional parent is D-glyceraldehyde. It is a conjugate acid of D-glyceraldehyde 3-phosphate(2-). It is also related to or classified as glyceraldehyde 3-phosphate .
The molecule <smiles>C1=CC(=C(C(=C1C[C@@H](C(=O)O)N)SC[C@@H](C(=O)O)N)O)O</smiles> is an L-tyrosine derivative that is L-DOPA in which the hydrogen at position 2 on the phenyl ring is replaced by a cysteinyl group. Found in the urine of patients with melanoma. It has a role as a human urinary metabolite. It is a member of catechols, a S-organyl-L-cysteine, a L-tyrosine derivative, an aryl sulfide, an amino dicarboxylic acid, a diamine and a S-conjugate. It derives from a L-dopa.
The molecule <smiles>O=C(c1c[nH]c2ccccc12)c1nc2ccccc2c2cc[nH]c12</smiles> is Marinoquinoline F. It has the role of metabolite. It is also related to or classified as pyrroloquinoline .
The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)CC[C@H](O)[C@@]2(C)C=O</smiles> is 23-Aldehydepomolic acid. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>OC[C@H]1OC(Oc2ccc3c(c[nH]c3c2)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an indolyl carbohydrate that is 6-hydroxyindole-3-carboxylic acid in which the hydroxy group is substituted by a D-glucosyl residue. It has the role of metabolite. Its functional parent is indole-3-carboxylic acid.  It is also related to or classified as D-glucoside . It is also related to or classified as indolyl carbohydrate.
The molecule <smiles>C([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)C(=O)O</smiles> is a ketoaldonic acid phosphate comprising 5-dehydro-2-deoxy-D-gluconic acid having the phosphate group at the 6-position. It is a conjugate acid of a 6-phosphonato-5-dehydro-2-deoxy-D-gluconate(3-).
The molecule <smiles>CCOC(=O)C1=CC=CC=C1C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)Br)[O-])Br)Br)Br</smiles> is the anionic form of ethyl eosin. It has a role as a fluorochrome. It is an organobromine compound and an organic anion.
The molecule <smiles>O([C@@H]1O[C@H]([C@@H](O)C1O[C@@H]2OC[C@H](O)C(O)C2O)CO)[C@H]3C(O)[C@@H](O)[C@@H](OC3CO)OC4=C(OC=5C(C4=O)=C(O)C=C(O)C5)C6=CC(O)=C(O)C=C6</smiles> is Primflaside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC(N)C([O-])=O</smiles> is an alpha-amino-acid anion that is the conjugate base of alanine, arising from deprotonation of the carboxy group. It has the role of metabolite. It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O</smiles> is the 6-O-phospho derivative of D-glucitol. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. Its functional parent is D-glucitol. It is a conjugate acid of D-glucitol 6-phosphate(2-). It is also related to or classified as glucitol phosphate, alditol 6-phosphate.
The molecule <smiles>c1ccc2c(c1)nc(-c1c[nH]c3ccccc13)c1[nH]ccc21</smiles> is Marinoquinoline E. It has the role of metabolite. It is also related to or classified as pyrroloquinoline .
The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)C[C@@H](O)[C@H](O)C2(C)C</smiles> is Tormentic acid. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>OC1(C(=O)Nc2ccccc12)c1nccs1</smiles> is an oxindole that is indolin-2-one substituted at position 3 by thiazol-2-yl and hydroxy groups. It has the role of metabolite. Its functional parent is indolin-2-one. It is also related to or classified as tertiary alcohol . It is also related to or classified as 1,3-thiazoles, oxindoles.
The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C/C=C\\CCCCCCC(=O)[O-])OO</smiles> is a hydroperoxyicosatrienoate resulting from the deprotonation of the carboxy group of (8Z,11Z,13E,15S)-15-hydroperoxyicosa-8,11,13-trienoic acid. The major species at pH 7.3. It is a conjugate base of an (8Z,11Z,13E,15S)-15-hydroperoxyicosa-8,11,13-trienoic acid.
The molecule <smiles>CC1=CC(=CC(=C1O)C/C=C(\\C)/CC(=O)/C=C(/C)\\CCCC(C)C(=O)C(C=C(C)C)O)OC</smiles> is a meroterpenoid that is hexadeca-2,6,14-triene-5,12-dione substituted by a hydroxy group at position 13, a 2-hydroxy-5-methoxy-3-methylphenyl group at position 1 and methyl groups at positions 3, 7, 11 and 15. Isolated from Halidrys siliquosa, it exhibits antibacterial and antifouling activities. It has a role as a metabolite, an antifouling biocide and an antibacterial agent. It is a meroterpenoid, a member of phenols, an aromatic ether, an enone, a secondary alcohol and a secondary alpha-hydroxy ketone.
The molecule <smiles>CC[C@@H](C)C(=O)C(O)=O</smiles> is the (R)-enantiomer of 3-methyl-2-oxovaleric acid. It is a conjugate acid of (R)-3-methyl-2-oxovalerate. It is also related to or classified as 3-methyl-2-oxovaleric acid .
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)OP(=O)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=CC(=NC4=O)N)O</smiles> is a single-stranded DNA polynucleotide consisting of a repeating unit of thymidine and deoxycytidine residues, with all residues connected by 3'->5' phosphodiester linkages.
The molecule <smiles>Oc1ccc(Cc2nc3ccccc3c3cc[nH]c23)cc1</smiles> is Marinoquinoline D. It has the role of metabolite. It is also related to or classified as pyrroloquinoline .
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O</smiles> is a galactotriose consisting of two beta-D-galactopyranose residues and a D-galactopyranose residue joined in sequence by (1->4) glycosidic bonds. It derives from a beta-D-galactopyranosyl-(1->4)-D-galactopyranose and a beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose.
The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)C[C@H](O)[C@H](O)C2(C)C</smiles> is 2beta-hydroxypomolic acid. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CSC(C#N)c1c[nH]c2ccccc12)C(O)=O)C(O)=O</smiles> is an S-conjugate dipeptide consisting of L-gamma-glutamyl-L-cysteine in which the the cysteine side chain is substituted by a cyano(indol-3-yl)methyl group. It has the role of metabolite. Its functional parent is indole-3-acetonitrile. Its functional parent is gamma-glutamylcysteine. It is also related to or classified as nitrile .  It is also related to or classified as dipeptide . It is also related to or classified as indoles, S-conjugate.
The molecule <smiles>CC1=CC2=C(C=C1C)N=CN2</smiles> is a dimethylbenzimidazole carrying methyl substituents at positions 5 and 6. It has a role as an Escherichia coli metabolite and a human metabolite.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)NC(=O)C)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)NC(=O)C)O)CO)CO)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)O)O)NC(=O)C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O)NC(=O)C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O)NC(=O)C)O)O)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O</smiles> is an amino oligosaccharide (heptadecasaccharide) in which two alpha-D-mannose residues, each of which has linked to it a trisaccharide sequence of two beta-D-galactose residues and an N-acetyl-beta-D-glucosamine residue, are linked (1->4) and (1->6) to the mannose residue of a trisaccharide sequence of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked (1->4). It is an amino oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O</smiles> is dianion of N-acetyl-alpha-D-glucosamine 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>N[C@H](CO)C(O)=O</smiles> is the R-enantiomer of serine. It has the role of NMDA receptor agonist. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is a conjugate acid of D-serinate. It is also related to or classified as D-alpha-amino acid . It is also related to or classified as serine .
The molecule <smiles>CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O</smiles> is A glutamyl-L-amino acid obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of leucine. It has the role of human metabolite. Its functional parent is glutamic acid. Its functional parent is leucine. It is a conjugate acid of gamma-Glu-Leu(1-). It is also related to or classified as glutamyl-L-amino acid.
The molecule <smiles>C(c1ccccc1)c1nc2ccccc2c2cc[nH]c12</smiles> is Marinoquinoline C. It has the role of metabolite. It is also related to or classified as pyrroloquinoline .
The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(C=C[C@]45C[C@]34CC[C@]3(CC[C@@H](C)C(=C)[C@@]53[H])C(O)=O)[C@@]1(C)C[C@@H](O)[C@H](O)C2(C)C</smiles> is Euscaphic acid F. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>OC[C@H]1OC(OC(=O)c2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an O-acyl carbohydrate obtained by formal condensation of the carboxy group of indole-3-carboxylic acid with the anomeric hydroxy group of D-glucose. It has the role of metabolite. Its functional parent is indole-3-carboxylic acid.  It is also related to or classified as D-glucoside . It is also related to or classified as indolyl carbohydrate, O-acyl carbohydrate.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N</smiles> is a 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as oleoyl and stearoyl respectively. It derives from an oleic acid and an octadecanoic acid. It is a conjugate acid of a 1-oleoyl-2-stearoyl-sn-glycero-3-phospho-L-serine(1-).
The molecule <smiles>C=C/C=C/1\\C2C(=C(C1=O)O)C=CCO2</smiles> is an organic heterobicyclic compound that is 7,7a-dihydrocyclopenta[b]pyran-6(2H)-one substituted by a hydroxy group at position 5 and a prop-2-en-1-ylidene group at position 7 (the E isomer). Isolated from the sponge Ulosa and ascidian Diplosoma virens, it exhibits antimicrobial activity and toxicity against HCT116 cells (human colorectal cancer cells) by triggering apoptotic cell death. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is an organic heterobicyclic compound, an enol, an enone and a cyclic ether.
The molecule <smiles>CC(C)CC1=NC2=CC=CC=C2C2=C1NC=C2</smiles> is A pyrroloquinoline that is 3H-pyrrolo[2,3-c]quinoline substituted by an isobutyl group at position 4. It is a natural product found in Ohtaekwangia kribbensis. It has the role of bacterial metabolite. It is also related to or classified as pyrroloquinoline .
The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(C=C[C@]45C[C@]34CC[C@]3(CC[C@@H](C)[C@H](C)[C@@]53[H])C(O)=O)[C@@]1(C)C[C@@H](O)[C@H](O)C2(C)C</smiles> is Euscaphic acid E. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>OC[C@@H]1C[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)O1</smiles> is A trisaccharide consisting of three mannopyranose residues linked beta(1->2), of which the residue at the reducing end is dehydroxylated at C-4. It is also related to or classified as trisaccharide.
The molecule <smiles>CC(C)[C@]1(C(=O)NC(=N1)C2=C(C=CC=N2)C(=O)O)C</smiles> is a 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)nicotinic acid that has S configuration. It is a conjugate acid of a (S)-imazapyr(1-). It is an enantiomer of a (R)-imazapyr.
The molecule <smiles>C[C@H](CCC(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)O)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)O)C</smiles> is a cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid and coenzyme A. It has a role as a bile acid metabolite, a human metabolite and a mouse metabolite.
The molecule <smiles>C[C@H](N)C[C@H](N)CC([O-])=O</smiles> is A diamino acid anion that is the conjugate base of (3S,5S)-3,5-diaminohexanoic acid, obtained by deprotonation of the carboxy group. Its functional parent is hexanoate. It is also related to or classified as diamino acid anion.
The molecule <smiles>CCCCCC(=O)/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\\CCCC(=O)O</smiles> is the 15-dehydro derivative of prostaglandin D2. It derives from a prostaglandin D2. It is a conjugate acid of a 15-dehydro-prostaglandin D2(1-).
The molecule <smiles>CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is a beta-D-glucoside in which the aglycone species is chrysophanol, the glycosidic linkage being to the hydroxy group at C-8. It is a beta-D-glucoside and a monohydroxyanthraquinone. It derives from a chrysophanol.
The molecule <smiles>[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)C#C)[C@]1([H])CCc1cc(OC)ccc21</smiles> is A terminal acetylenic compound that is (17alpha)-17-ethynylestra-1(10),2,4-triene substituted by a methoxy group at position 3 and a hydroxy group at position 17. It has the role of prodrug. It has the role of xenoestrogen. Its functional parent is 17beta-estradiol. It is also related to or classified as 17beta-hydroxy steroid .  It is also related to or classified as terminal acetylenic compound . It is also related to or classified as aromatic ether.
The molecule <smiles>C[C@@H]1C(=O)[C@@H](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O</smiles> is a dTDP-sugar having 4-dehydro-2,6-dideoxy-alpha-D-glucose as the sugar component. It has a role as a bacterial metabolite. It is a dTDP-sugar and a secondary alpha-hydroxy ketone. It derives from a dTDP-D-glucose. It is a conjugate acid of a dTDP-4-dehydro-2,6-dideoxy-alpha-D-glucose(2-).
The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(C=C[C@]45C[C@]34CC[C@]3(CC[C@@H](C)[C@@](C)(O)[C@@]53[H])C(O)=O)[C@@]1(C)C[C@@H](O)[C@H](O)C2(C)C</smiles> is Euscaphic acid D. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>COC(=O)c1c[nH]c2ccccc12</smiles> is the methyl ester of indole-3-carboxylic acid. It has the role of metabolite. Its functional parent is indole-3-carboxylic acid.  It is also related to or classified as methyl ester . It is also related to or classified as indoles.
The molecule <smiles>C(CCC(O)O)C/C=C\\C[C@H](CC/C=C/C=C\\[C@H](CCCC(=O)[O-])O)O</smiles> is an icosanoid anion that is the conjugate base of 10,11-dihydro-20,20-dihydroxyleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3.