mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O)O)O</smiles> is an anthocyanin cation consisting of cyanidin having a 6-O-malonyl-beta-D-glucosyl residue attached at the 3-hydroxy position. It is an anthocyanin cation and a beta-D-glucoside. It derives from a cyanidin cation.
The molecule <smiles>O=C1N([C@@](C(=O)O)(CO)[C@]([C@H]1C)(O)[C@@H](OC)C[C@H]([C@@H](O)C=CC=CCNC(=O)C([C@H](O)C(=CC=CC=CCC=2OC=NC2)C)(C)C)C)C</smiles> is Oxazolomycin A2. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCN</smiles> is A primary aliphatic amine that is butane substituted by an amino group at position 1. It is also related to or classified as primary aliphatic amine .
The molecule <smiles>O=C(N)C(CCNC(C)C)(C1=CC=CC=C1)C=2N=CC=CC2</smiles> is mono-isopropyl-disopyramide. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1CCOC1</smiles> is A cyclic ether that is butane in which one hydrogen from each methyl group is substituted by an oxygen. It has the role of polar aprotic solvent. It is also related to or classified as volatile organic compound, oxolanes, saturated organic heteromonocyclic parent, cyclic ether.
The molecule <smiles>C([C@H](CS)N)(=O)N[C@H](C(=O)O)CS</smiles> is A dipeptide formed from two L-cysteine residues. It has the role of Mycoplasma genitalium metabolite. Its functional parent is L-cysteine. It is also related to or classified as dipeptide .
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO[N+]([O-])=O)[C@@H](O)[C@H]1O</smiles> is guanosine substituted at the ribosyl 5'-position by a nitro group. It is also related to or classified as nitroguanosine.
The molecule <smiles>OC(=O)[C@]1([C@@]2([C@](C=3[C@@]4(CC2)C[C@H](C(C4)=C)CC3)(CCC1)C)[H])C</smiles> is A tetracyclic diterpenoid with formula C20H28O2 which exhibits anti-inflammatory, antibacterial, antileishmanial and wound-healing properties. It has the role of antibacterial agent. It has the role of anti-inflammatory agent. It has the role of antileishmanial agent. It has the role of vulnerary. It has the role of plant metabolite. It is also related to or classified as monocarboxylic acid, ent-kaurane diterpenoid, tetracyclic diterpenoid.
The molecule <smiles>CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1</smiles> is PD173955. It has the role of tyrosine kinase inhibitor. It is also related to or classified as dichlorobenzene .  It is also related to or classified as pyridopyrimidine . It is also related to or classified as methyl sulfide . It is also related to or classified as aryl sulfide.
The molecule <smiles>COB(OC)OC</smiles> is A member of the class of borate esters obtained by the formal condensation of three equivalents of methanol with boric acid. It is also related to or classified as borate esters.
The molecule <smiles>CCOP(=S)(OCC)OC1=NN(C(=O)C=C1)C2=CC=CC=C2</smiles> is an organic thiophosphate, an organothiophosphate insecticide and a pyridazinone. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from a 6-hydroxy-2-phenylpyridazin-3-one.
The molecule <smiles>CNC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3OC)C2=NC=N1</smiles> is A methyladenosine compound in which two methyl groups are attached to N(6) of the adenine nucleobase and O(2) of the sugar. Its functional parent is adenosine. It is also related to or classified as methyladenosine.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)N)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3C(=O)O)O[C@H]4[C@@H]([C@H](O[C@@H]([C@H]4O)O[C@@H]5[C@@H]([C@H](O[C@@H]([C@H]5O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)[C@H](CO)O)O[C@@H]7[C@@H](C[C@@](O[C@@H]7[C@@H](CO[C@@H]8[C@@H]([C@H]([C@H](CO8)N)O)O)O)(C(=O)O)O)O[C@@]9(C[C@H]([C@H]([C@H](O9)[C@@H](CO)O)O)O)C(=O)O)O)[C@H](CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OP(=O)(O)OCCN)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@@H](CO)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)O)COC(=O)C)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O</smiles> is an oligosaccharide derivative that is a tridecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 103 lipopolysaccharide (LPS) core region.
The molecule <smiles>O[C@@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O</smiles> is A L-glucopyranuronic acid with an alpha-configuration at the anomeric position. It is also related to or classified as L-glucopyranuronic acid .
The molecule <smiles>OCC(O)[C@H]1OC(=O)C(OS(O)(=O)=O)=C1O</smiles> is ascorbic acid 2-sulfate. Its functional parent is ascorbic acid. It is also related to or classified as monosaccharide sulfate, ascorbic acid derivative.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)OP(=O)([O-])[O-]</smiles> is a doubly-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of beta-D-glucose 6-phosphate; major species at pH 7.3. It has a role as a fundamental metabolite. It is a conjugate base of a beta-D-glucose 6-phosphate.
The molecule <smiles>Oc1c[nH]c2ccccc12</smiles> is A member of the class of hydroxyindoles that is 1H-indole substituted by a hydroxy group at position 3. It is also related to or classified as heteroaryl hydroxy compound, hydroxyindoles.
The molecule <smiles>C1=C(C(=CC=2C1=NC=NC2NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4)OC</smiles> is A member of the class of quinazolines that is quinazoline which is substituted by a (3-chloro-4-fluorophenyl)nitrilo group, 3-(morpholin-4-yl)propoxy group and a methoxy group at positions 4,6 and 7, respectively. An EGFR kinase inhibitor used for the treatment of non-small cell lung cancer. It has the role of antineoplastic agent. It has the role of epidermal growth factor receptor antagonist.       It is also related to or classified as monofluorobenzenes . It is also related to or classified as aromatic ether, quinazolines, morpholines, secondary amino compound, tertiary amino compound, monochlorobenzenes.
The molecule <smiles>C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> is S-(9Z,12Z-octadecadienoyl)-4'-phosphopantetheine(2-). Its functional parent is linoleoyl-CoA(4-). It is also related to or classified as S-acyl-4'-phosphopantetheine(2-) .
The molecule <smiles>O=C(N(C=1C=CC=CC1)C2CCNCC2)C</smiles> is A monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-phenylpiperidin-4-amine with acetic acid. It is a metabolite of acetylfentanyl. It has the role of drug metabolite. It is also related to or classified as anilide .  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as acetamides.
The molecule <smiles>C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A GDP-sugar having 6-deoxy-L-mannose as the sugar component. Its functional parent is GDP-L-mannose. It is also related to or classified as GDP-sugar .
The molecule <smiles>[H][C@@]12CC[C@H](C)CN1C[C@]1([H])[C@]([H])(CC[C@@]3([H])[C@]4([H])CC[C@]5([H])CCCC[C@]5(C)[C@@]4([H])C[C@@]13[H])[C@H]2C</smiles> is cevane. It is also related to or classified as steroid . It is also related to or classified as steroid alkaloid fundamental parent.
The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)COC5OC(C(O)C(O)C5O)C)C6OC(C(O)C(OC7OC(C(O)C(O)C7O)CO)C6O)C</smiles> is 3-({3-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCC/C=C\\C[C@@H](/C=C/C=C\\C=C\\C(=O)CCCC(=O)O)O</smiles> is an icosanoid that is (6E,8Z,10E,14Z)-icosatetraenoic acid substituted at positions 5 and 12 by oxo and hydroxy groups respectively. It has a role as a human blood serum metabolite. It is an enone, an icosanoid, a long-chain fatty acid, an oxo fatty acid and a hydroxy polyunsaturated fatty acid.
The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\CCCCCCCC(=O)O)OO</smiles> is a lipid hydroperoxide, obtained by the formal substitution of a hydrogen at position 9 of (9Z,11E,15Z)-octadeca-9,11,15-trienoic acid by a hydroperoxy group (the 13S-stereoisomer). Biochemically, it is an 18-C rearrangement and primary peroxidation product of alpha-linolenic acid, an intermediate in prostaglandin and leukotriene metabolism, and the substrate of the lyase enzyme hydroperoxide dehydratase. It is a lipid hydroperoxide, a trienoic fatty acid and a hydroperoxyoctadecatrienoic acid. It derives from a (9Z,11E,15Z)-octadeca-9,11,15-trienoic acid. It is a conjugate acid of a (9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoate. It is an enantiomer of a (9Z,11E,13R,15Z)-13-hydroperoxyoctadecatrienoic acid.
The molecule <smiles>NC(=O)[C@@H]1C[NH2+]CCN1</smiles> is conjugate acid of (S)-piperazine-2-carboxamide arising from selective protonation at the 4-position. It is a conjugate acid of (S)-piperazine-2-carboxamide. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCCCCCC/C=C\CCCCCC</smiles> is S-(9Z-hexadecenoyl)-4'-phosphopantetheine(2-). Its functional parent is palmitoleoyl-CoA(4-). It is also related to or classified as S-acyl-4'-phosphopantetheine(2-) .
The molecule <smiles>NC(=[NH2+])NCCCCNC(N)=[NH2+]</smiles> is dication of 1,4-diguanidinobutane arising from deprotonation of both guanidino groups; major species at pH 7.3. It is a conjugate acid of 1,4-diguanidinobutane. It is also related to or classified as guanidinium ion .
The molecule <smiles>Oc1ccc(cc1)C(=O)C([O-])=O</smiles> is conjugate base of 4-hydroxyphenylglyoxylic acid. It is also related to or classified as 2-oxo monocarboxylic acid anion .
The molecule <smiles>C[C@H](CCCCC[C@H](CC(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is (9R)-9-hydroxydecanoic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a medium-chain fatty acid and a dihydroxy monocarboxylic acid. It derives from a (9R)-9-hydroxydecanoic acid.
The molecule <smiles>[C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)OCC2=CNC(N=C2N)=O)CO)O)O</smiles> is A beta-D-glucoside derived from formal condensation of the hydroxy group of 5-(hydroxymethyl)cytosine with the anomeric hydroxy group of D-glucopyranose. Its functional parent is 5-(hydroxymethyl)cytosine. It is also related to or classified as beta-D-glucoside . It is also related to or classified as pyrimidone, aminopyrimidine.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(=CC3=O)C4=CC=C(O)C=C4)C=C(OC)C2)COC(=O)CC(O)=O</smiles> is Apigenin 7-methyl ether 5-(6''-malonylglucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1[C@@]2([C@@](C(CC1)(C)C)(CC[C@]3([C@]2(CCC([C@@]3(CC=4C=C(C=C(C4O)O)C(O)=O)[H])=C)[H])C)[H])C</smiles> is meroterpenoid from Scytonema sp. cyanobacteria mutant. It is also related to or classified as organic molecular entity.
The molecule <smiles>[35SH2]</smiles> is the radioactive isotope of sulfur with relative atomic mass 34.9690322 and nuclear spin (3)/2. The longest-lived sulfur radionuclide with half-life of 87.5 days.
The molecule <smiles>C[C@H](O)[C@H]([NH3+])C([O-])=O</smiles> is zwitterionic form of L-allothreonine. It is also related to or classified as L-alpha-amino acid zwitterion .
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](O[C@@H]([C@@H]3O)CO)O[C@@H]4[C@H]([C@H](O[C@@H]([C@@H]4O)CO)O)NC(=O)C)NC(=O)C)CO)O)O)O)O)O</smiles> is a tetrasaccharide derivative consisting of alpha-L-fucose, beta-D-galactose and two N-acetyl-alpha-D-galactosamine residues joined in sequence by (1->2), (1->3) and (1->3) glycosidic bonds. It is an amino sugar and a tetrasaccharide derivative.
The molecule <smiles>Oc1ccccc1C=N</smiles> is phenol with an iminomethyl substituent at the 2-position; the parent of the class of salicylaldehyde imines. It is also related to or classified as salicylaldehyde imines.
The molecule <smiles>CCNC1=CC2=C(C3=CC=CC=C31)N=C4C=CC(=[N+](CC)CC)C=C4O2.CCNC1=CC2=C(C3=CC=CC=C31)N=C4C=CC(=[N+](CC)CC)C=C4O2.[O-]S(=O)(=O)[O-]</smiles> is the sulfate salt of ethyl nile blue. It has a role as a fluorochrome. It contains an ethyl nile blue(1+).
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CCCCCCC/C=C\CCCCCC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A hexadecenoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of palmitoleyl-CoA. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as hexadecenoyl-CoA(4-) .
The molecule <smiles>CNc1ccc(O)cc1</smiles> is the phenol that is the N-methyl derivative of 4-aminophenol. It has the role of allergen. Its functional parent is 4-aminophenol. It is also related to or classified as phenols .
The molecule <smiles>O1[C@@H](OC=2C3=C(OC(=CC3=O)C4=CC=CC=C4)C=C(O)C2)C(O)[C@@H](O)[C@H](O)C1</smiles> is Chrysin 5-xyloside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>Nc1nc(=O)[nH]cc1CO</smiles> is A nucleobase analogue that is cytosine in which the hydrogen at position 5 is replaced by a hydroxymethyl group. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is cytosine. It is also related to or classified as aromatic primary alcohol . It is also related to or classified as pyrimidone, aminopyrimidine, nucleobase analogue.
The molecule <smiles>CCOB(OCC)OCC</smiles> is A member of the class of borate esters obtained by the formal condensation of three equivalents of ethanol with boric acid. Its functional parent is ethanol. It is also related to or classified as borate esters.
The molecule <smiles>C1C(=NC2=C(N1)N=C(NC2=O)N)[C@@H]([C@H](CO)O)O</smiles> is a dihydropterin that is monapterin dihydrogenated at positions 7 and 8. It is a dihydropterin and a member of neopterins.
The molecule <smiles>C1C[C@H]([C@@H]2[C@H]1C(CC[C@@H]3[C@H]2C3(C)C)=C)C</smiles> is sesquiterpene from Agelas clathrodes. It is also related to or classified as organic molecular entity.
The molecule <smiles>N1(C(O[C@@H]([C@@H]1C)C2=CC(=CC=C2)C(F)(F)F)=O)C(=O)NCC=3C4=C(C=NC3)C=CC=C4</smiles> is A member of the class of oxazolidinones that is oxazolidin-2-one substituted at positions 3, 4 and 5 by 3-(isoquinolin-4-ylmethyl)carbamoyl, methyl and 3-(trifluoromethyl)phenyl groups respectively. An inhibitor of teichoic acid biosynthesis. It has the role of teichoic acid biosynthesis inhibitor. Its functional parent is oxazolidin-2-one.   It is also related to or classified as dicarboximide . It is also related to or classified as carbamate ester, isoquinolines, oxazolidinone, N-acylurea, (trifluoromethyl)benzenes.
The molecule <smiles>[H]C(=NS(=O)(=O)c1ccc(C)cc1)c1ccccc1O</smiles> is salicylaldehyde imine with a tosyl (toluene-p-sulfonyl) group bonded to the imine N atom. It is also related to or classified as salicylaldehyde N-tosylimines.
The molecule <smiles>C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCCCCCC/C=C\CCCC</smiles> is S-(9Z-tetradecenoyl)-4'-phosphopantetheine(2-). Its functional parent is (9Z)-myristoleoyl-CoA(4-). It is also related to or classified as S-acyl-4'-phosphopantetheine(2-) .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O</smiles> is a 5-alkylresorcinol that is resorcinol which is substituted by a tricosyl group at position 5. It is found in wheat bran. It has a role as a plant metabolite and a bacterial metabolite.
The molecule <smiles>OC[C@H]1O[C@H](O)[C@@H](F)[C@@H](O)[C@@H]1O</smiles> is 2-deoxy-2-fluoro-alpha-D-mannose. Its functional parent is alpha-D-mannose. It is also related to or classified as 2-deoxy-2-fluoro-D-mannopyranose .
The molecule <smiles>O[C@H](CC/C=C\C/C=C\CCCC(O)=O)C/C=C\CCCCC</smiles> is 12R-HETrE. It is also related to or classified as hydroxy fatty acid, polyunsaturated fatty acid.
The molecule <smiles>C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(CCC(CCCC(C)C)C)=O</smiles> is S-4,8-dimethylnonanoyl-4'-phosphopantetheine(2-). Its functional parent is 4,8-dimethylnonanoyl-CoA(4-). It is also related to or classified as S-acyl-4'-phosphopantetheine(2-) .
The molecule <smiles>O1C([C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)C(O)[C@@H]1OC3=C(C=4O[C@@H](CC(=O)C4C(O)=C3C)C5=CC=C(OC)C=C5)C)COC(=O)C6=CC(O)=C(O)C(O)=C6</smiles> is Matteucinol-7-O- [ 4",6"-di-O-galloyl ] -beta-D-glucopyranoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@H](O)C[C@H]1O</smiles> is A GDP-sugar having 3,6-dideoxy-D-galactose as the sugar component. Its functional parent is GDP-D-galactose. It is also related to or classified as GDP-sugar .
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)OC(=O)CCCCC/C=C\\C/C=C\\CCCCC</smiles> is a galactoglycerolipid that consists of 1,2-diacyl-sn-glycerol having (7Z,10Z)-hexadecadienoyl and linoleoyl as the acyl groups and a 6-O-(alpha-D-galactopyranosyl)-beta-D-galactopyranosyl residue attached at position 3. It has been found in Daphnia pulex and exhibits cytotoxic activity. It has a role as a Daphnia pulex metabolite and an antineoplastic agent. It is a galactoglycerolipid and a disaccharide derivative.
The molecule <smiles>CC(C)CCCC(C)CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA oxoanion that results from the removal of all four protons from the phosphate groups of 4,8-dimethylnonanoyl-CoA. Major species at pH 7.3.  It is also related to or classified as medium-chain fatty acyl-CoA(4-) . It is also related to or classified as multi-methyl-branched fatty acyl-CoA(4-).
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is dianion of UDP-N-acetyl-D-galactosamine arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>C1CC(=CCCC(=CCC(CCC(=C1)C)C(C)=C)C)C</smiles> is diterpene produced by Amycolatopis arida. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1=CC2=C(C=C1Cl)NC=C2C[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-alpha-amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of 6-chloro-L-tryptophan; major species at pH 7.3. It is a tautomer of a 6-chloro-L-tryptophan.
The molecule <smiles>C(\[C@H](CCCC(O)=O)O)=C\C=C\C=C\[C@@H](C/C=C\C=C\C(CC)=O)O</smiles> is A nonclassic icosanoid that is (6Z,8E,10E,14Z,16E)-icosa-6,8,10,14,16-pentaenoic acid carrying two hydroxy groups at positions 5 and 12 as well as an oxo group at position 18. It has the role of human xenobiotic metabolite. It is a conjugate acid of 18-oxoresolvin E1(1-).  It is also related to or classified as long-chain fatty acid . It is also related to or classified as enone . It is also related to or classified as hydroxy polyunsaturated fatty acid, oxo fatty acid, nonclassic icosanoid.
The molecule <smiles>C[C@H](O)C(O)=O</smiles> is an optically active form of lactic acid having (S)-configuration. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is a conjugate acid of (S)-lactate. It is also related to or classified as (2S)-2-hydroxy monocarboxylic acid . It is also related to or classified as 2-hydroxypropanoic acid .
The molecule <smiles>C[C@H](O)[C@H](O)[C@@H](O)C(=O)COP(O)(O)=O</smiles> is A deoxyketohexose phosphate consisting of L-rhamnulose having a monophosphate group at the 1-position. It has the role of Escherichia coli metabolite. Its functional parent is L-rhamnulose. It is a conjugate acid of L-rhamnulose 1-phosphate(2-). It is also related to or classified as deoxyketohexose phosphate.
The molecule <smiles>C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H](O)C1=O</smiles> is A GDP-hexose compound having 6-deoxy-L-xylo-hexopyranosyl-4-ulose as the hexose fragment. Its functional parent is GDP-L-fucose. It is also related to or classified as GDP-hexose .
The molecule <smiles>C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O)O</smiles> is an anthocyanidin cation that is flavylium substituted at positions 3, 3', 4', 5 and 7 by hydroxy groups. It has a role as a metabolite, a neuroprotective agent and an antioxidant. It is a conjugate acid of a cyanidin(1-).
The molecule <smiles>C1C=2[C@@]([C@H](C1)C(C)C)(CC[C@]3(C(C2)=C(CCC3)C)C)C</smiles> is guancastane diterpene from Candolleomyces candolleanus. It is also related to or classified as organic molecular entity.
The molecule <smiles>O(C(=O)C(CCCC)CC)CCOCCOCCOC(=O)C(CCCC)CC</smiles> is Triethylene glycol bis(2-ethylhexanoate). It is also related to or classified as fatty acid ester .
The molecule <smiles>C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@H](O)[C@H](O)C1=O</smiles> is A GDP-sugar having 4-dehydro-6-deoxy-L-mannose as the sugar component. Its functional parent is GDP-L-mannose. It is also related to or classified as GDP-sugar .
The molecule <smiles>C1=CC=CC=C1[C@@H](C)NC(C)=O</smiles> is an N-(1-phenylethyl)acetamide that has R configuration. Its functional parent is (1R)-1-phenylethanamine. It is also related to or classified as N-(1-phenylethyl)acetamide .
The molecule <smiles>CCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of myristoleoyl-CoA; major species at pH 7.3. Its functional parent is myristoleic acid. It is also related to or classified as monounsaturated fatty acyl-CoA(4-) .
The molecule <smiles>C1CC(C2=C(C1)C3=C(N2)C=CC(=C3)Cl)C(=O)N</smiles> is a member of the class of carbazoles that is 2,3,4,9-tetrahydro-1H-carbazole which is substituted at position 1 by an aminocarbohyl group and at position 6 by a chlorine. It is a member of carbazoles, a monocarboxylic acid amide and an organochlorine compound.
The molecule <smiles>C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O</smiles> is S-(9Z,12Z,15Z-octadecatrienoyl)-4'-phosphopantetheine(2-). Its functional parent is alpha-linolenoyl-CoA(4-). It is also related to or classified as S-acyl-4'-phosphopantetheine(2-) .
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC=C(C(=O)C3=C(O)C2)C4=CC=C(O)C=C4)CO[C@@H]5OC[C@@](O)([C@H]5O)CO</smiles> is Genistein 7-O-apiosyl-(1->6)-glucoside. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>[O-]C(=O)[C@@H]1CNCC[NH2+]1</smiles> is zwitterionic form of (S)-piperazine-2-carboxylic acid having an anionic carboxy group and a protonated 1-amino group. It is a conjugate acid of (S)-piperazine-2-carboxylate. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C1=CC=CC=C1C(C)NC(C)=O</smiles> is A member of the class of acetamides resulting from the formal condensation of the amino group of 1-phenylethylamine with 1 mol eq. of acetic acid. Its functional parent is 1-phenylethylamine. It is also related to or classified as secondary carboxamide . It is also related to or classified as acetamides.