mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>NCCCS(O)(=O)=O</smiles> is an amino sulfonic acid that is the 3-amino derivative of propanesulfonic acid. It has the role of anticonvulsant. It has the role of GABA agonist. It has the role of nootropic agent. It has the role of anti-inflammatory agent. It has the role of algal metabolite. It is also related to or classified as amino sulfonic acid.
The molecule <smiles>C([C@H]([C@H]([C@@H](C(=O)C(=O)[O-])O)O)O)O</smiles> is a keto-D-gluconate that is the conjugate base of 2-dehydro-D-gluconic acid, obtained by deprotonation of the carboxy group. It is a 2-oxo monocarboxylic acid anion and a keto-D-gluconate. It derives from a D-gluconate. It is a conjugate base of a 2-dehydro-D-gluconic acid.
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is A purine ribonucleoside 5'-tetraphosphate compound having a 5'-adenosyl residue at the P(1)-position and a 5'-guanosyl residue at the P(4)-position. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as purine ribonucleoside 5'-tetraphosphate, adenosine 5'-phosphate, guanosine 5'-phosphate.
The molecule <smiles>CP(=O)(CC[C@H](C(=O)[O-])[NH3+])O</smiles> is an amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of (2R)-glufosinate. It is a conjugate acid of a (2R)-glufosinate zwitterion(1-). It is an enantiomer of a glufosinate-P zwitterion. It is a tautomer of a (2R)-glufosinate.
The molecule <smiles>C1C(N2C1CC(C2C(O)=O)SCCN)=O</smiles> is A beta-lactam that is 7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid carrying an additional (2-aminoethyl)sulfanyl substituent at position 3. An intermediate in the biosynthesis of carbapenem. It has the role of bacterial metabolite.    It is also related to or classified as beta-lactam . It is also related to or classified as aliphatic sulfide, monocarboxylic acid, organic heterobicyclic compound, primary amino compound.
The molecule <smiles>C(CC#C/C=C/C(=O)O)/C=C/CO</smiles> is a polyunsaturated fatty acid that is deca-2,8-dien-4-ynoic acid substituted at position 10 by a hydroxy group (the 2E,8E-geoisomer) It has a role as a metabolite. It is a straight-chain fatty acid, a medium-chain fatty acid, an acetylenic fatty acid and a hydroxy polyunsaturated fatty acid.
The molecule <smiles>O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=CC=CC6C5C([C@@H]4CC3)=O)C)(CC[C@@H]2O[C@@H]1C(O)(C)C)C</smiles> is Penerpene H. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O(C=1[N+](=NC=C(C1)N)C2=CC=CC=C2)C</smiles> is A pyridazinium ion that is pyridazin-1-ium which is substituted by a phenyl, amino and methoxy groups at positions 1, 4 and 6, respectively. It has the role of antihypotensive agent. It has the role of sympathomimetic agent. It has the role of adrenergic uptake inhibitor. It has the role of EC 1.4.3.4 (monoamine oxidase) inhibitor.   It is also related to or classified as primary arylamine . It is also related to or classified as pyridazinium ion, aromatic ether.
The molecule <smiles>O1C(OC=2C3=C(OC(C=C3)(C)C)C=CC2CCC(=O)C4=CC=CC=C4)C(O)C(O)C(O)C1C(O)=O</smiles> is 6-{[2,2-dimethyl-6-(3-oxo-3-phenylpropyl)-2H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O1[C@@H]([C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@@H](O)[C@H]1O[C@H]3[C@@H](O)[C@H](O[C@@H](O)[C@@H]3O)CO)CO</smiles> is A beta-D-Galp-(1->4)-alpha-D-Galp-(1->3)-D-Galp in which the carbon bearing the anomeric hydroxy group has beta- configuration. Its functional parent is beta-D-Galp-(1->4)-alpha-D-Galp. Its functional parent is alpha-D-Galp-(1->3)-beta-D-Galp. It is also related to or classified as beta-D-Galp-(1->4)-alpha-D-Galp-(1->3)-D-Galp .
The molecule <smiles>[O-]C(=O)c1ccccc1NC=O</smiles> is an amidobenzoate consisting of anthranilate carrying an N-formyl group. It has the role of human metabolite. Its functional parent is anthranilate. It is also related to or classified as amidobenzoate.
The molecule <smiles>CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)CO)O</smiles> is a member of the class of adenosines that is adenosine in which the hydroxy group at position 2' is replaced by a methoxy group. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite. It is a member of adenosines and an ether. It derives from an adenosine.
The molecule <smiles>COc1ccc(O)c2c1oc1ccc(O)cc1c2=O</smiles> is A member of the class of xanthones that is 9H-xanthene substituted by hydroxy groups at positions 1 and 7, a methoxy group at position 4 and an oxo group at position 9. It has been isolated from the stems of Cratoxylum cochinchinense. It has the role of metabolite. It has the role of plant metabolite. It is also related to or classified as phenols . It is also related to or classified as aromatic ether, xanthones.
The molecule <smiles>CN(C)CCCNC(=O)C[C@H]1C=C[C@@H]([C@H](O1)CO)NC(=O)C2=CC=CC=C2F</smiles> is N-[(2S,3S,6S)-6-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-fluorobenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>O1C2=C(C(=O)C=C1C=3C(OC)=CC=CC3O)C(O)=CC(O)=C2OC</smiles> is 5,7,2'-Trihydroxy-8,6'-dimethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@@]4(CC[C@H](O)[C@@](C)(COC(C)=O)[C@H]4C=O)C(OC(=O)[C@]3(C1)C(=O)C2=C)C(C)=O</smiles> is 3-acetyltrichorabdal C. It has the role of metabolite. It is also related to or classified as delta-lactone .
The molecule <smiles>C(=O)(N)OP(=O)(O)O</smiles> is a one-carbon compound and an acyl monophosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a carbamoyl phosphate(2-).
The molecule <smiles>[H][C@]12OC(=O)[C@@H](C)[C@H](C)c3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@]([H])(OC(C)=O)[C@]3([H])C(=O)[C@@H](OC(C)=O)[C@]4(COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)[C@@]2(C)O</smiles> is evonine. It is also related to or classified as pyridine alkaloid, pyridine alkaloid fundamental parent.
The molecule <smiles>CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1ccc2nc([nH]c2c1)-c1ccc(O)cc1</smiles> is pibenzimol. It has the role of anthelminthic drug. It has the role of fluorochrome. It is also related to or classified as bibenzimidazole, N-methylpiperazine.
The molecule <smiles>O([C@H]1[C@H](O)[C@H](OC(O)[C@H]1O)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)COP(=O)(O)O</smiles> is A disaccharide phosphate consisting of 6-phospho-alpha-D-mannopyranose and D-mannopyranose residues joined in sequence by a (1->3) glycosidic bond. It is also related to or classified as disaccharide phosphate.
The molecule <smiles>COCCOCCC(=O)O</smiles> is a monocarboxylic acid that is propanoic acid substituted at C-3 by a 2-methoxyethoxy group. It has a role as a metabolite. It is a monocarboxylic acid and an ether.
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)O[C@@H]3[C@H]([C@@H]([C@H](OC3O)CO)O)O)O)O)O)CO)O)O</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, alpha-D-glucopyranose and D-glucopyranose residues joined in sequence by (1->6) and (1->2) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-D-Glcp-(1->2)-D-Glcp.
The molecule <smiles>CC1=C(NC(=O)N=C1)OC</smiles> is a methylthymine in which the methyl group is located at the O4-position. It has a role as a human metabolite. It is an aromatic ether and a methylthymine.
The molecule <smiles>ClCC(Cl)Cl</smiles> is A member of the class of chloroethanes that is ethane substituted by chloro groups at positions 1, 1 and 2. It is also related to or classified as chloroethanes.
The molecule <smiles>C[C@H]1C(=O)N(CC[C@H]2CC[C@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> is LSM-42530. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)NCCS(=O)(=O)[O-]</smiles> is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-oleoyltaurine; major species at pH 7.3. It is a conjugate base of a N-oleoyltaurine.
The molecule <smiles>O(CC(CCCCCC)CCCC)S(O)(=O)=O</smiles> is an alkyl sulfate that is the mono(2-butyloctyl) ester of sulfuric acid. It has the role of surfactant. Its functional parent is 2-butyl-1-octanol. It is a conjugate acid of 2-butyloctyl sulfate. It is also related to or classified as alkyl sulfate.
The molecule <smiles>CN1CC(=O)NC1=O</smiles> is A imidazolidine-2,4-dione that is the N-methyl-derivative of hydantoin. It has the role of bacterial metabolite. Its functional parent is hydantoin. It is also related to or classified as imidazolidine-2,4-dione.
The molecule <smiles>CN(C)CCCNC(=O)C[C@@H]1C=C[C@H]([C@@H](O1)CO)NC(=O)C2=CC=CC=C2F</smiles> is N-[(2R,3R,6R)-6-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-fluorobenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=C(OC)C=C4)CO)C5OCC(O)(C5O)CO</smiles> is Formononetin 7-O-apiosyl-(1->2)-glucoside. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>[H][C@]12CC[C@@]34C[C@H](CC[C@@]3([H])[C@]1(C)CC[C@H](O)C2(C)C)[C@](C)(O)C4</smiles> is entkaurane-3beta,16beta-diol. It has the role of metabolite. It is also related to or classified as kaurane diterpenoid.
The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OS(=O)(=O)[O-])O)OS(=O)(=O)[O-])OS(=O)(=O)[O-])[O-]</smiles> is a flavonoid oxoanion that is a tetraanionic form of quercetin 3,3',7-trissulfate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a flavonoid oxoanion and an aryl sulfate oxoanion. It is a conjugate base of a quercetin 3,3',7-trissulfate(3-).
The molecule <smiles>O=C1O[C@H](C(=O)NC[C@@H](O)C[C@H](O)[C@H](O)CCC(=CC=CC(CCCC(CCCC[C@H](C[C@@H]1C)C)=O)CC)COC)CCC</smiles> is Myxovirescin A1. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>C(CON=C(N)N)[C@@H](C(=O)O)N</smiles> is a non-proteinogenic L-alpha-amino acid that is L-homoserine substituted at oxygen with a guanidino (carbamimidamido) group. Although structurally related to L-arginine, it is non-proteinogenic. It has a role as a phytogenic insecticide and a plant metabolite. It derives from a L-homoserine. It is a conjugate base of a L-canavanine(1+). It is a tautomer of a L-canavanine zwitterion.
The molecule <smiles>CCCNC(=O)N(C)C[C@@H]1[C@H]([C@@H](N1C(=O)C2=CC=CC=C2)CO)C3=CC=CC=C3</smiles> is 1-[[(2S,3R,4R)-1-benzoyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-1-methyl-3-propylurea. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCC(CCC)C(=O)O</smiles> is a branched-chain saturated fatty acid that comprises of a propyl substituent on a pentanoic acid stem. It has a role as an anticonvulsant, a GABA agent, an EC 3.5.1.98 (histone deacetylase) inhibitor, a teratogenic agent, a psychotropic drug, a neuroprotective agent and an antimanic drug. It is a branched-chain saturated fatty acid and a branched-chain fatty acid. It derives from a valeric acid. It is a conjugate acid of a valproate.
The molecule <smiles>CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCC</smiles> is a phosphatidylglycerol in which the phosphatidyl acyl groups are both lauroyl. It is a phosphatidylglycerol and a dodecanoate ester. It derives from a dodecanoic acid.
The molecule <smiles>CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3ccc(O)cc3c(=O)c2c1O</smiles> is A member of the class of xanthones that is 9H-xanthene substituted by hydroxy group at positions 1, 3 and 7, an oxo group at position 9 and prenyl groups at positions 2 and 4. It has been isolated from the stems of Cratoxylum cochinchinense. It has the role of metabolite. It has the role of plant metabolite. It is also related to or classified as phenols . It is also related to or classified as xanthones.
The molecule <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C=3C(C4=CC(O)=C(O)C=C4)=CC(OC3C=C(OC)C2)=O)CO</smiles> is 5,3',4'-Trihydroxy-7-methoxy-4-phenylcoumarin 5-O-galactoside.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
The molecule <smiles>O=C1C2=C(O)C=3C4=C(O)C(=C(C)C=C4[C@H](OC5OC(C(NC)C(C5O)OC6OCC(O)C(C6O)O)C)[C@H](C3C=C2C(=O)C7=C1C=C(OC)C=C7O)O)C(=O)NCC(=O)O</smiles> is Pradimicin D. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>[H][C@@]12CC[C@H]3C[C@]1(C(=O)C3=C)[C@@]1(O)OC[C@]22[C@H](O)CC[C@@](C)(COC(C)=O)[C@@]2([H])[C@@H]1O</smiles> is Xerophilusin H. It has the role of metabolite. It is also related to or classified as kaurane diterpenoid.
The molecule <smiles>CC1=CC(=C(C=C1Br)[C@@]2(CC[C@H]3[C@@]2(C3)C)C)O</smiles> is a sesquiterpenoid isolated from Laurencia intermedia and Aplysia kurodai and has been found to exhibit antibacterial activity, It has a role as a metabolite, an apoptosis inducer, an antibacterial agent and an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is a sesquiterpenoid, a member of phenols and an organobromine compound.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-8-methylsulfonyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>B1(O[B-]2(OB(O[B-](O1)(O2)O)O)O)O.O.O.O.O.O.O.O.O.O.O.[Na+].[Na+]</smiles> is a hydrate that is the decahydrate form of disodium tetraborate. It has a role as a protective agent. It is a hydrate, an inorganic sodium salt, a tetraborate(2-) and a boron molecular entity. It contains a disodium tetraborate.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)OP(=O)(O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 3-phosphate in which both phosphatidyl acyl groups are specified as palmitoyl (hexadecanoyl). It is a 1-phosphatidyl-1D-myo-inositol 3-phosphate and a 1,2-dipalmitoylglycero-3-phospho-(1'-D-myo-inositol-3'-phosphate). It derives from a hexadecanoic acid.
The molecule <smiles>CCCCC\C=C/C[C@@H](O)C(O)\C=C\C(O)C\C=C/CCCC([O-])=O</smiles> is conjugate base of (5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid arising from deprotonation of the carboxylic acid function. It has the role of human metabolite. It is also related to or classified as ethanediol derivative . It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>CC1=C(C(=CC=C1)C)N(CCOC)C(=O)C(=O)O</smiles> is a monocarboxylic acid that is oxoacetic acid substituted by a (2,6-dimethylphenyl)(2-methoxyethyl)amino group at position 2. It has a role as a marine xenobiotic metabolite. It is a monocarboxylic acid, an aromatic amide and an ether.
The molecule <smiles>CC(C)=CCc1c(O)cc2oc3cc(O)c(O)c(CC=C(C)C)c3c(=O)c2c1O</smiles> is A member of the class of xanthones that is 9H-xanthene substituted by hydroxy group at positions 1, 3, 6 and 7, an oxo group at position 9 and prenyl groups at positions 2 and 8. Isolated from the stems of Cratoxylum cochinchinense, it exhibits antitumour activity. It has the role of antineoplastic agent. It has the role of protein kinase inhibitor. It has the role of plant metabolite. It is also related to or classified as phenols . It is also related to or classified as xanthones.
The molecule <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C=4C=C(OC)C(O)=C(O)C4)CO[C@@H]5OC([C@H](O)[C@H](O)C5O)C</smiles> is Laricitrin 3-rutinoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@]12CCC(C)(C)[C@@]3([H])[C@H](O)OC[C@@]13[C@]1([H])[C@H](O)C[C@@H]3C[C@@]1(C(=O)O2)C(=O)C3=C</smiles> is Nodosin. It has the role of metabolite. It is also related to or classified as delta-lactone .
The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)OC(=O)CC(=O)O)O)O)O)C6=CC=C(C=C6)O)O)O)O)O</smiles> is an anthocyanin cation that is pelargonidin in which the hydroxy group at position 3 is substituted by a 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl group and the hydroxy group at position 5 is substituted by a 4,6-bis-O-(carboxyacetyl)-beta-D-glucopyranosyl group. It has a role as a plant metabolite. It derives from a pelargonidin.
The molecule <smiles>CC(Cl)(Cl)Cl</smiles> is A member of the class of chloroethanes carrying three chloro substituents at position 1. It has the role of polar solvent. It is also related to or classified as chloroethanes.
The molecule <smiles>CC1=C2[C@H](C(=O)[C@]3([C@H]([C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C4=CC=CC=C4)NC(=O)C5=CC=CC=C5)O)O)OC(=O)C6=CC=CC=C6)[C@@]7(CO[C@@H]7[C@H]([C@@H]3O)O)OC(=O)C)C)OC(=O)C</smiles> is a taxane diterpenoid that consists of paclitaxel bearing an additional hydroxy substituent at the 6alpha-position. It has a role as an antineoplastic agent. It is a taxane diterpenoid and a tetracyclic diterpenoid. It derives from a paclitaxel.
The molecule <smiles>COC1=C(CC=C(C)C)C2=C(OC3=CC(O)=C(CC=C(C)C)C(O)=C3C2=O)C=C1O</smiles> is A member of the class of xanthones that is 9H-xanthene substituted by hydroxy group at positions 1, 3 and 6, a methoxy group at position 7, an oxo group at position 9 and prenyl groups at positions 2 and 8. Isolated from the stems of Cratoxylum cochinchinense, it exhibits antioxidant, antimicrobial and antitumour activities. It has the role of antioxidant. It has the role of antimicrobial agent. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as phenols . It is also related to or classified as aromatic ether, xanthones.
The molecule <smiles>C(C#N)[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 3-cyano-L-alanine. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of a 3-cyano-L-alaninate. It is a tautomer of a 3-cyano-L-alanine.
The molecule <smiles>C(=O)([C@@H](N)C)N1[C@H](C(=O)NCC(=O)O)CCC1</smiles> is A tripeptide composed of L-alanine, L-proline and glycine joined in sequence by peptide linkages. It is also related to or classified as tripeptide .
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)O)CO)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O)CO)O)NC(=O)C)O)O)O</smiles> is a branched amino tetrasaccharide comprising beta-D-galactose at the reducing end having a beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It has a role as an antigen.
The molecule <smiles>O=C1C=2C3=C(C(O)=CC(=C3C(OCC=C(C)C)=CC2O)C)C(C1(O)O)=O</smiles> is Roubetaelianone A. It is also related to or classified as ortho- and peri-fused tricyclic hydrocarbon.
The molecule <smiles>S([C@]1(NC(=O)[C@@](OC)(CC=2C3=C(C=CC=C3)NC2)NC1=O)CO)C</smiles> is Chetocochliodin C. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCC\C=C/C[C@@H]1O[C@@H]1\C=C\C(O)C\C=C/CCCC([O-])=O</smiles> is conjugate base of (5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoic acid arising from deprotonation of the carboxylic acid function. It has the role of human metabolite. It is also related to or classified as epoxide . It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>CN(C)CCCNC(=O)C[C@@H]1C=C[C@@H]([C@@H](O1)CO)NC(=O)C2=CC=CC=C2F</smiles> is N-[(2R,3S,6R)-6-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-fluorobenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>O1C(CCCC(=O)C=CC1=O)C(=O)C</smiles> is (7E)-2-acetyl-2,3,4,5-tetrahydrooxonine-6,9-dione. It is also related to or classified as ketone . It is also related to or classified as carboxylic ester .
The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@]45CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@]4([H])[C@H](O)[C@@](O)(OC5)[C@]3(C1)C(=O)[C@]21CC[C@]11C(=O)[C@]23C[C@@]1([H])CC[C@@]2([H])[C@]12CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@]1([H])[C@H](O)[C@@]3(O)OC2</smiles> is Maoecrystal M. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>CNCC(O)c1ccccc1</smiles> is an  alkaloid that is ethanolamine having the phenyl group at the 1-position and a methyl group attached to the nitrogen. It has been isolated from Halostachys caspica. It has the role of plant metabolite. It has the role of human metabolite. It is also related to or classified as alkaloid . It is also related to or classified as phenylethanolamines.
The molecule <smiles>C1=C(NC=N1)CC[NH3+]</smiles> is an ammonium ion that is the conjugate acid of histamine protonated on the side-chain nitrogen. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a histamine.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C4=CC=CC=C4</smiles> is N-[(5S,6R,9R)-8-(benzenesulfonyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCC(/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)O</smiles> is a hydroxydocosahexaenoic acid that consists of 4Z,7Z,10Z,13Z,16Z,18E-docosahexaenoic acid bearing an additional 20-hydroxy substituent. It has a role as a metabolite.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3R,9R,10S)-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]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of formic acid. Induces severe metabolic acidosis and ocular injury in human subjects. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a formic acid.
The molecule <smiles>C\C(CCC1C(=C)CCC2C(C)(C)CCCC12C)=C/COP(O)(=O)OP(O)(O)=O</smiles> is copalyl diphosphate. It is also related to or classified as labdane diterpenoid, diterpenyl phosphate, carbobicyclic compound.
The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4(COC(C)=O)[C@@H](O)CCC(C)(C)[C@@]4([H])C[C@@H](O)[C@]3([C@@H]1O)C(=O)C2=C</smiles> is henryin. It has the role of metabolite. It is also related to or classified as kaurane diterpenoid.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.