mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[NH3+]</smiles> is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-arachidonoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It derives from an arachidonic acid. It is a tautomer of a 2-arachidonyl-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=C(O)C=C4)C(O)=O</smiles> is Daidzein 7-O-glucuronide. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>P(=CC(NC(N)=O)=O)(C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3</smiles> is A phosphonium ylide that is 2-(triphenylphosphoranylidene)acetamide in which the nitrogen has been converted to the corresponding carbamoyl derivative. By targeting the beta-subunit of fatty acid synthase, it inhibits nuclear envelope expansion and nuclear elongation during the closed mitosis of fission yeast. It has the role of EC 2.3.1.85 (fatty acid synthase) inhibitor. It is also related to or classified as phosphonium ylide, N-acylurea.
The molecule <smiles>COC1=CC=CC2=C1C(=CN2)C[NH3+]</smiles> is an organic cation obtained by protonation of the amino group of 4-methoxy-3-indolylmethylamine. It has a role as an Arabidopsis thaliana metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 4-methoxy-3-indolylmethylamine.
The molecule <smiles>C\C=C\[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(c[nH]c1=O)-c1ccc(O)cc1</smiles> is an aromatic ketone in which the ketone carbonyl group is attached to a (1R,2R,4aS,7S,8aR)-4,7-dimethyl-1-[(1E)-prop-1-en-1-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl group and a 4-hydroxy-5-(4-hydroxyphenyl)-2-oxo-1,2-dihydropyridin-3-yl group. Isolated from the from the "imperfect" fungus Cylindrocladium iliciola strain MFC-870. It has the role of mitochondrial respiratory-chain inhibitor. It has the role of antimicrobial agent.   It is also related to or classified as phenols . It is also related to or classified as octahydronaphthalenes, ilicicolin, monohydroxypyridine, pyridone, aromatic ketone, carbobicyclic compound.
The molecule <smiles>C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)[C@](C)(C(=O)C[C@@H]6C(OC(=O)N6)(C)C)O)O</smiles> is a triterpenoid saponin of the class of cucurbitane glycosides isolated from the roots of Machilus yaoshansis. It has been shown to exhibit inhibitory activity against protein tyrosine phosphatase. It has a role as a plant metabolite and an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It is a beta-D-glucoside, a monosaccharide derivative, a triterpenoid saponin, a tetracyclic triterpenoid, a member of 1,3-oxazoles and a tertiary alpha-hydroxy ketone.
The molecule <smiles>O1C(=CC(=C1CCCCCC)S(O)(=O)=O)CC</smiles> is an arenesulfonic acid that is furan-3-sulfonic acid carrying hexyl and ethyl substituents at positions 2 and 5 respectively. It has the role of protective agent. It has the role of nematode metabolite. It is also related to or classified as furans, arenesulfonic acid.
The molecule <smiles>C[C@H](C(=O)O)NCC(=O)O</smiles> is a derivative of D-alanine having a carboxymethyl substituent on the alpha-nitrogen. It is a conjugate acid of a N-(carboxylatomethyl)-D-alanine.
The molecule <smiles>CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1</smiles> is A  catecholamine that is 4-(3-aminobutyl)phenol in which one of the hydrogens attached to the nitrogen is substituted by a 2-(3,4-dihydroxyphenyl)ethyl group. A beta1-adrenergic receptor agonist that has cardiac stimulant action without evoking vasoconstriction or tachycardia, it is used as the hydrochloride to increase the contractility of the heart in the management of acute heart failure. It has the role of beta-adrenergic agonist. It has the role of sympathomimetic agent. It has the role of cardiotonic drug. It is also related to or classified as secondary amine . It is also related to or classified as catecholamine .
The molecule <smiles>OC(=O)CC(O)(CC(O)=O)C(O)=O</smiles> is A tricarboxylic acid that is propane-1,2,3-tricarboxylic acid bearing a hydroxy substituent at position 2. It is an important metabolite in the pathway of all aerobic organisms. It has the role of calcium chelator. It has the role of antimicrobial agent. It has the role of chelator. It has the role of food acidity regulator. It has the role of fundamental metabolite. It is a conjugate acid of citrate anion. It is a conjugate acid of citrate(1-). It is also related to or classified as tricarboxylic acid.
The molecule <smiles>CC(CCC1=CC=C(C=C1)[N+](=O)[O-])NCC(C2=CC=C(C=C2)OC)O</smiles> is a member of the class of phenylethanolamines that is phenylethanolamine in which the the phenyl group is substituted at the para- position by a methoxy group, while the am no group is substituted by a 4-(p-nitrophenyl)butan-2-yl group. A beta-adrenergic agonist that has been used illegally in China as an animal feed additive to as a growth promotion to enhance the the lean meat-to-fat ratio for livestock. It has a role as a beta-adrenergic agonist and an animal growth promotant. It is a member of phenylethanolamines, a C-nitro compound, a secondary amino compound, a secondary alcohol and an aromatic ether.
The molecule <smiles>CNC(NCC1CCOC1)=N[N+]([O-])=O</smiles> is dinotefuran. It has the role of neonicotinoid insectide. Its functional parent is 2-nitroguanidine. It is also related to or classified as oxolanes.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OC[C@H](CO)O)O</smiles> is a 1-acylglycero-3-phospho-1'-glycerol(1-) that is the conjugate base of (S,S)-3-oleoyl-sn-glycero-1-phospho-(1'-sn-glycerol) obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a (S,S)-3-oleoylglycero-1-phospho-1'-glycerol.
The molecule <smiles>CC(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+]</smiles> is trication of N(1)-acetylspermine arising from protonation of the one primary and two secondary amino groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N(1)-acetylspermine.
The molecule <smiles>CC(O)C(NC(=O)CCC(N)C(O)=O)C(O)=O</smiles> is A dipeptide composed of glutamic acid and  threonine joined by a peptide linkage. It has the role of human metabolite. Its functional parent is glutamic acid. Its functional parent is threonine. It is also related to or classified as dipeptide .
The molecule <smiles>CCCCC[C@@H]1[C@@H](O1)C/C=C\\C=C\\[C@H](C/C=C\\CCCC(=O)[O-])OO</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (8S)-hydroperoxy-(14S,15R)-epoxy-(5Z,9E,11Z)-icosatrienoate, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (8S)-hydroperoxy-(14S,15R)-epoxy-(5Z,9E,11Z)-icosatrienoic acid.
The molecule <smiles>[H][C@@]12C[C@H](C[C@@]1([H])[C@]1([H])C=C3C(=O)[C@H](C)[C@H](CCC[C@H](CC)OC(=O)C[C@@]3([H])[C@]1([H])C=C2)O[C@H]1CC[C@@H]([C@@H](C)O1)N(C)C)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC</smiles> is A spinosyn in which the sugar amino and hydroxy groups are globally methylated. One of the two active ingredients of spinosad. It has the role of pediculicide. It is also related to or classified as spinosyn, spinosyn insecticide.
The molecule <smiles>CC(=O)NC(Cc1c[nH]c2ccccc12)C(O)=O</smiles> is an N-acetylamino acid that is the N-acetyl derivative of tryptophan. It has the role of metabolite. It is a conjugate acid of N-acetyltryptophanate. It is also related to or classified as N-acetyl-amino acid, tryptophan derivative.
The molecule <smiles>CC1=C2C=CC=C(C2=C(C3=C1C[C@H]4[C@@H](C(=O)C(=C([C@]4(C3=O)O)O)C(=O)N)NC)O)O</smiles> is a member of the class of tetracyclines that is anhydrotetracycline in which one of the methyl groups attached to the nitrogen has been replaced by hydrogen. It is a member of tetracyclines and a tertiary alpha-hydroxy ketone. It is a tautomer of a desmethylanhydrotetracycline zwitterion.
The molecule <smiles>Clc1nccs1</smiles> is 2-chlorothiazole. It is also related to or classified as organochlorine compound . It is also related to or classified as 1,3-thiazoles.
The molecule <smiles>N1([C@@H]2O[C@H](COP(=O)(O[C@@H]3[C@H](O[C@H](O[C@H]4[C@@H]([C@H]([C@@H](C[C@@H]4[NH3+])[NH3+])O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)[NH3+])O)O)[C@@H]([C@H]3O)O)C[NH3+])[O-])[C@@H](O)[C@H]2O)C(NC(=O)C=C1)=O</smiles> is 4'-uridylylkanamycin A(3+). Its functional parent is kanamycin A(4+). It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC=C4C</smiles> is (6R,7S,8S)-8-(hydroxymethyl)-4-(2-methylphenyl)sulfonyl-7-(4-pent-1-ynylphenyl)-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@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)C4=CC=C(C=C4)F)[C@H](C)CO</smiles> is N-[[(4R,5R)-8-(1-cyclohexenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-4-fluoro-N-methylbenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C(C([O-])=O)(NC(C)=O)CC=1C2=CC=CC=C2NC1</smiles> is A monocarboxylic acid anion which is obtained by deprotonation of the carboxy group of N-acetyltryptophan. It has the role of metabolite. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C(CCCCC(=O)O)CCC/C=C/C(=O)O</smiles> is a monounsaturated straight-chain dicarboxylic acid with the double bond at C-2; a plant wound-healing hormone. It has a role as a plant hormone.
The molecule <smiles>CC(=O)N1[C@@H]([C@@H]([C@H]1CO)C2=CC=CC=C2)CN(C)S(=O)(=O)C3=CC=CC=C3</smiles> is N-[[(2S,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCC[C@H]1[C@H](O1)C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-]</smiles> is a 14,15-EET(1-) that is the conjugate base of (14R,15S)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (14R,15S)-EET. It is an enantiomer of a (14S,15R)-EET(1-).
The molecule <smiles>C(CCCCCCCC)CCCCCCCCCC(O[C@@H]1CC=2[C@]([C@]3(CC[C@]4([C@]([C@@]3(CC2)[H])(CC[C@@]4([C@H](C)CCCC(C)C)[H])[H])C)[H])(C)CC1)=O</smiles> is A cholesterol ester derived obtained by formal condensation of the carboxy group of nonadecanoic acid with the 3-hydroxy group of cholesterol. It has the role of human blood serum metabolite. Its functional parent is nonadecanoic acid. It is also related to or classified as cholesteryl ester .
The molecule <smiles>CC(=O)C1=C2C(=CC(=N1)C(=O)N/C=C\\C(=O)OC)C3=C(N2)C(=CC=C3)O</smiles> is a beta-carboline alkaloid isolated from Stellaria dichotoma var. lanceolata. It has a role as a plant metabolite. It is a beta-carboline alkaloid, an aromatic ketone, a member of phenols, an enoate ester, a methyl ester and a secondary carboxamide.
The molecule <smiles>[N--][H]</smiles> is A divalent inorganic anion resulting from the removal of two protons from ammonia. It is also related to or classified as nitrogen hydride, divalent inorganic anion.
The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the glutamyl amino group of S-(2,4-dinitrophenyl)glutathione. Major microspecies at pH 7.3. It derives from a glutathionate(1-). It is a conjugate base of a S-(2,4-dinitrophenyl)glutathione.
The molecule <smiles>COc1cc(CC(O)=O)ccc1O</smiles> is A monocarboxylic acid that is the 3-O-methyl ether of (3,4-dihydroxyphenyl)acetic acid. It is a catecholamine metabolite. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is (3,4-dihydroxyphenyl)acetic acid. It is a conjugate acid of homovanillate. It is also related to or classified as guaiacols . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)NC(=O)C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O</smiles> is a dimeric branched amino tetrasaccharide consisting of beta-D-glucuronosyl-(1->3)-N-acetyl-beta-D-galactosamine having a further beta-D-glucuronosyl-(1->3)-N-acetyl-beta-D-galactosaminyl moiety attached at the 6-position of the galactosamine. It is a galactosamine oligosaccharide and an amino tetrasaccharide.
The molecule <smiles>O[C@@H]1[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]1n1ccc(=O)[nH]c1=O</smiles> is A 3',5'-cyclic pyrimidine nucleotide having uridine as the nucleobase. It has the role of signalling molecule. It has the role of mammalian metabolite. It has the role of bacterial metabolite. It is a conjugate acid of 3',5'-cyclic UMP(1-). It is also related to or classified as 3',5'-cyclic pyrimidine nucleotide.
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=CS3)[C@@H](C)CO)C)CNC</smiles> is N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-thiophenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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=C(O)C=C6</smiles> is Primflasine. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1=C(C(=CC(=C1)CC([O-])=O)OC)O</smiles> is A  hydroxy monocarboxylic acid anion which is obtained by deprotonation of the carboxy group of homovanillic acid. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>C1COCCN1C2=NC(=NC(=N2)N3C4=CC=CC=C4N=C3C(F)F)N5CCOCC5</smiles> is a triamino-1,3,5-triazine that is 1,3,5-triazine in which two of the hydrogens have been replaced by morpholin-4-yl groups while the third hydrogen has been replaced by a 2-(difluoromethyl)benzimidazol-1-yl group. It is an inhibitor of phosphatidylinositol 3-kinase. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor and an antineoplastic agent. It is a member of morpholines, a member of benzimidazoles, a triamino-1,3,5-triazine and an organofluorine compound.
The molecule <smiles>C[C@@H]1CC[C@@H](C(C)C)[C@H](C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is (+)-neomenthyl beta-D-glucoside. Its functional parent is (+)-neomenthol. It is also related to or classified as beta-D-glucoside .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O</smiles> is a branched amino tetrasaccharide comprising an alpha-D-galactosyl-(1->3)-beta-D-galactopsyl-(1->4)-N-acetyl-beta-D-glucosamine linear trisaccharide, the central galactoside residue of which is linked to a further alpha-D-galactose residue via an alpha(1->4) glycosidic bond. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>O(C1[C@H](O)[C@H](O)C(O[C@H]1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2)C4=CC=C(O)C=C4)CO)[C@@H]5OC([C@H](O)[C@H](O)C5O)C</smiles> is Kaempferol-7-O-neohesperidoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[C@H]1(CCCN1C)C(O)=O</smiles> is an L-proline derivative obtained by replacement of the amino hydrogen by a methyl group. It has the role of plant metabolite. It has the role of human metabolite. It is also related to or classified as tertiary amino compound, L-proline derivative.
The molecule <smiles>CCC(C)(C/C(=N\\OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O</smiles> is a hydroxy-alkylglucosinolate that is 2-methylbutylglucosinolate which has been hydroxylated at the 2-position of the 2-methylbutyl chain. It derives from a 2-methylbutylglucosinolate. It is a conjugate base of a glucocleomin.
The molecule <smiles>NCCOP(O)(O)=O</smiles> is the ethanolamine mono-ester of phosphoric acid, and a metabolite of phospholipid metabolism. This phosphomonoester shows strong structural similarity to the inhibitory neurotransmitter GABA, and is decreased in post-mortem Alzheimer's disease brain. It has the role of mouse metabolite. It has the role of human metabolite. It has the role of algal metabolite. It is a conjugate acid of O-phosphonatoethanaminium(1-). It is also related to or classified as phosphoethanolamine, primary amino compound.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)COC(=O)CC(O)=O</smiles> is Apigenin 7-O-(6-malonyl-beta-D-glucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC1CNCCN1S(=O)(=O)C2=CC=CC3=C2C=CN=C3</smiles> is a member of isoquinolines and a N-sulfonylpiperazine. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor.
The molecule <smiles>[C@H]1(CCC[NH+]1C)C([O-])=O</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of N-methylproline; major species at pH 7.3. It has the role of plant metabolite. It has the role of human metabolite. It is also related to or classified as L-alpha-amino acid zwitterion .
The molecule <smiles>C/C(=C\\CC/C(=C/C(=O)[O-])/C)/CC/C=C(\\C)/CC/C=C(\\C)/CO</smiles> is a polyunsaturated fatty acid anion resulting from the removal of a proton from the carboxy group of (2E,6E,10E,14E)-omega-hydroxygeranylgeranic acid; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, a methyl-branched fatty acid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a (2E,6E,10E,14E)-omega-hydroxygeranylgeranic acid.
The molecule <smiles>[C@H](OC(CCCCCCCCCCCC)=O)(C[N+](C([2H])([2H])[2H])(C)C)CC(=O)[O-]</smiles> is dodecanoyl-L-carnitine-d3.  It is also related to or classified as O-lauroyl-L-carnitine . It is also related to or classified as deuterated compound.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4(C)[C@](CC[C@]4([C@@]3(CC=C2C[C@H](C1)OS(O)(=O)=O)[H])[H])(C(C)=O)O)[H])C</smiles> is A steroid sulfate that is 17alpha-hydroxypregnenolone in which the hydroxy hydrogen at position 3 has been replaced by a sulfo group. It has the role of human blood serum metabolite. Its functional parent is 17alpha-hydroxypregnenolone. It is a conjugate acid of 17alpha-hydroxypregnenolone 3-sulfate(1-). It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as steroid sulfate, 17alpha-hydroxy steroid, 20-oxo steroid.
The molecule <smiles>CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C3=O)C=C(C=C4O)O)O)C(=O)OC</smiles> is a tetracenecarboxylate ester, a member of tetracenequinones and a methyl ester. It derives from a tetracenomycin D3.
The molecule <smiles>O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1cc(O)c(O)c(O)c1</smiles> is an optically active form of dihydromyricetin having (2R,3R)-configuration. It has the role of antioxidant. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as dihydromyricetin . It is also related to or classified as secondary alpha-hydroxy ketone .
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)O)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@@H]5[C@H](O[C@@H]([C@H]([C@H]5O)O)O)CO)CO)CO)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O</smiles> is a branched amino hexasaccharide consisting of alpha-D-glucosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->4)-alpha-D-mannose having a alpha-D-glucosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->4)-alpha-D-glucosyl group attached at the 4'-position (on the galactosaminyl residue). It is an amino hexasaccharide and a galactosamine oligosaccharide.
The molecule <smiles>C([C@H]([C@H]([C@](COP(=O)([O-])[O-])(C(=O)[O-])O)O)O)O</smiles> is an organophosphate oxoanion that is a trianion resulting from the deprotonation of the carboxy and phosphate OH groups of 2-carboxy-D-arabinitol 1-phosphate; major species at pH 7.3. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 2-carboxy-D-arabinitol 1-phosphate.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4(C)[C@](CC[C@]4([C@@]3(CC=C2C[C@H](C1)OS([O-])(=O)=O)[H])[H])(C(C)=O)O)[H])C</smiles> is A steroid sulfate oxoanion obtained by deprotonation of the sulfo group of 17alpha-hydroxypregnenolone 3-sulfate. It is also related to or classified as steroid sulfate oxoanion.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C=O</smiles> is an androstanoid that is testosterone with an oxo group at position 19. It has a role as an androgen. It is a 3-oxo steroid, an androstanoid, a 17beta-hydroxy steroid and a steroid aldehyde. It derives from a testosterone.
The molecule <smiles>CC(C)[C@H]1COCC2=CN(CCCC(=O)N1)N=N2</smiles> is (7S)-7-propan-2-yl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[Na+].[O-][N+](=O)c1ccc(cc1)-c1ccc(C=NN2CC(=O)[N-]C2=O)o1</smiles> is the anhydrous sodium salt of dantrolene. It is also related to or classified as organic sodium salt.
The molecule <smiles>CCCCCCCCC\C=C\C</smiles> is A 2-dodecene that is dodecane which has been dehydrogenated to introduce a trans double bond between positions 2 and 3. It has the role of volatile oil component. It has the role of human metabolite. It is also related to or classified as 2-dodecene .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])NC(=O)CCCCCCCCCCCCCCC)O</smiles> is an anionic phospholipid obtained by deprotonation of the carboxy and phosphate groups of N-hexadecanoyl-O-(1-octadecanoyl-sn-glycero-3-phospho)-L-serine; major species at pH 7.3. It is a conjugate base of a N-hexadecanoyl-O-(1-octadecanoyl-sn-glycero-3-phospho)-L-serine.
The molecule <smiles>ClCl</smiles> is dichlorine. It has the role of bleaching agent. It is also related to or classified as gas molecular entity, diatomic chlorine.
The molecule <smiles>CCCCCCCCCCCCCC(=O)NCCO</smiles> is an N-(long-chain-acyl)ethanolamine resulting from the formal condensation of the carboxy group of tetradecanoic acid (myristic acid) with the amino group of ethanolamine. It is a N-(long-chain-acyl)ethanolamine and a N-(saturated fatty acyl)ethanolamine. It derives from a tetradecanoic acid.
The molecule <smiles>O=C(NCCCCN(C(=O)[C@H]1N=C(C2=C(O)C(O)=CC=C2)OC1)CCCNC(=O)C3=C(O)C(O)=CC=C3)C4=C(O)C(OC)=CC=C4</smiles> is Labrenzbactin. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.