mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COC1=C(C=C(C(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O)O</smiles> is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 2', 4' and 5 and methoxy groups at positions 5', 6 and 7 respectively. It has a role as a plant metabolite, an EC 3.2.1.20 (alpha-glucosidase) inhibitor and an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It is a trimethoxyflavone and a trihydroxyflavone. It derives from a flavone.
The molecule <smiles>CC1=CC=C(C=C1)[C@H](C)CCC=C(C)C</smiles> is an alpha-curcumene that has R configuration at the chiral centre. It has a role as a metabolite. It is an enantiomer of a (+)-alpha-curcumene.
The molecule <smiles>CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C</smiles> is a pentacyclic triterpenoid that is lupane in which the hydrogen at the 3beta position is substituted by a hydroxy group. It occurs in the skin of lupin seeds, as well as in the latex of fig trees and of rubber plants. It is also found in many edible fruits and vegetables. It has a role as an anti-inflammatory drug and a plant metabolite. It is a secondary alcohol and a pentacyclic triterpenoid. It derives from a hydride of a lupane.
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)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O)O</smiles> is a tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and N-acetylglucosamine units in a linear sequence, joined sequentially via beta(1->3), beta(1->3), and beta(1->4) linkages. beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc with beta-configuration at the anomeric centre of the reducing-end N-acetylglucosamine residue. It has a role as an epitope.
The molecule <smiles>O(C1[C@@H](OC(=O)C)C(O[C@@H](OC2=C(OC3=C(C2=O)C(O)=CC(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)=C3CC=C(C)C)C5=CC=C(OC)C=C5)[C@H]1O)C)[C@@H]6OC[C@@H](O)[C@H](OC(=O)C)C6O</smiles> is Sempervirenoside A. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@@H]([C@@H]([C@@H](COP(=O)([O-])OC[C@@H]([C@@H]([C@@H](CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyanionic polymer obtained by deprotonation of the phosphate and diphosphate groups of 4-O-[poly(2-beta-D-glucosyl-1-D-ribitylphosphonato)-1-D-ribitylphosphonato-(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate; major species at pH 7.3. It is a polyanionic polymer and an organophosphate oxoanion.
The molecule <smiles>CC(C)NCC(C1=CC=CC=C1Cl)O</smiles> is a member of the class of monochlorobenzenes that is chlorobenzene which is substituted by a 1-hydroxy-2-[(propan-2-yl)amino]ethyl group at position 2. It is a member of monochlorobenzenes, a member of ethanolamines and a secondary amino compound.
The molecule <smiles>CC=CC1=CC(=C(C=C1)OS(=O)(=O)[O-])OC</smiles> is a phenyl sulfate oxoanion that is the conjugate base of isoeugenol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of an isoeugenol sulfate.
The molecule <smiles>C1[C@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)O)O</smiles> is a proanthocyanidin that is (+)-catechin and (-)-epicatechin units joined by a bond between positions 4 and 6' respectively in an alpha-configuration. Procyanidin B8 is found in acorn and is present in fruit and leaves of blackberry (Rubus fruticosus), raspberry (Rubus idaeus) and cowberry (Vaccinium vitis idaea). It can be also found in grape seeds and in beer. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a biflavonoid and a polyphenol. It derives from a (-)-epicatechin and a (+)-catechin.
The molecule <smiles>OC(C(O)C/C=C\C/C=C\C/C=C\C/C=C\CC)CCCC(O)=O</smiles> is 5,6-DiHETE. It is also related to or classified as hydroxy fatty acid, polyunsaturated fatty acid.
The molecule <smiles>C([C@H]([C@@H]1[C@@H]([C@@H]([C@H](O1)O)O)O)O)O</smiles> is a D-mannofuranose in which the carbon bearing the anomeric hydroxy group has alpha configuration. It is an enantiomer of an alpha-L-mannofuranose.
The molecule <smiles>CCCCCC(C(C/C=C\\CCCCCCCC(=O)O)O)O</smiles> is a DiHOME obtained by formal dihydroxylation of the 12,13-double bond of octadeca-9,12-dienoic acid (the 9Z-geoisomer). It is a conjugate acid of a 12,13-DiHOME(1-).
The molecule <smiles>CCCCCC/C=C\\CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O</smiles> is a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 1-acyl group is specified as (10Z)-heptadecenoyl. It is a conjugate acid of a 1-(10Z)-heptadecenoyl-sn-glycero-3-phospho-1D-myo-inositol(1-).
The molecule <smiles>O1C(CN2C=3C(C(=O)C2=O)=CC(OC)=CC3)COC=4C1=CC=CC4</smiles> is 1-(2,3-Dihydro-1,4-benzodioxin-3-ylmethyl)-5-methoxy-isatin. It has the role of anticoronaviral agent. It is also related to or classified as benzodioxine.
The molecule <smiles>C1CC(=O)N[C@H](COCC2=CN(C1)N=N2)CC3=CC=CC=C3</smiles> is (7S)-7-(phenylmethyl)-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>CC(=NNC(=O)C1=CC2=C(C=C1)OCO2)C3=CC(=CC=C3)NC(=O)C</smiles> is N-[1-(3-acetamidophenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide. It is also related to or classified as anilide . It is also related to or classified as acetamides.
The molecule <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine O-40:4 in which the alkyl and acyl groups specified at positions 1 and 2 are octadecyl and (7Z,10Z,13Z,16Z)-docosatetraenoyl respectively. It is a phosphatidylcholine O-40:4 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an all-cis-docosa-7,10,13,16-tetraenoic acid.
The molecule <smiles>CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C(=C(C=C4)OC)OC)OCO3</smiles> is a dibenzazecine alkaloid, an organic heterotetracyclic compound, a tertiary amino compound, a cyclic ketone, a cyclic acetal and an aromatic ether.
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)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O</smiles> is a trisaccharide consisting that is beta-lactose in which the hydroxy group at the 3' position has been converted into the corresponding alpha-L-fucopyranosyl derivative. It derives from a beta-lactose and an alpha-L-fucose.
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)CCC(F)(F)F</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-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>CC(=O)Cc1ccccc1</smiles> is A propanone that is propan-2-one substituted by a phenyl group at position 1. It is also related to or classified as propanones, methyl ketone.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5=CC(=C(C=C5)Cl)Cl</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3S,9S,10S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[NH2+][C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C([O-])=O)c3[O-])c(Cl)c2</smiles> is A peptide anion that is the conjugate base of vancomycin aglycone and the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as phenolate anion, peptide anion.
The molecule <smiles>O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1C=CC(=O)NC1=O</smiles> is A deoxyuridine phosphate having a triphosphate group at the 5'-position. It has the role of Arabidopsis thaliana metabolite. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is a conjugate acid of dUTP(3-). It is also related to or classified as deoxyuridine phosphate, pyrimidine 2'-deoxyribonucleoside 5'-triphosphate.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]2[C@H](O1)OP(=O)(O2)O)O)OP(=O)(O)O</smiles> is a ribose bisphosphate that is the cyclic-1,2-phosphate derivative of 5-phospho-alpha-D-ribose. It is a conjugate acid of a 5-phosphonato-alpha-D-ribose cyclic-1,2-phosphate(3-).
The molecule <smiles>C1=CC=C2C(=C1)C=CN2</smiles> is an indole and a polycyclic heteroarene. It has a role as an Escherichia coli metabolite. It is a tautomer of a 3H-indole.
The molecule <smiles>CC(C)CCCCCCCCCCCC(CC(=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</smiles> is a methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxyisoheptadecanoic acid It is a 3-hydroxy fatty acyl-CoA, a methyl-branched fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a 3-hydroxyisoheptadecanoyl-CoA(4-).
The molecule <smiles>Cc1cc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2cc1C</smiles> is alpha-ribazole. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is also related to or classified as dimethylbenzimidazole, 1-ribosylbenzimidazole.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=C3F</smiles> is N-[(5S,6S,9R)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)Cl</smiles> is a benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a phenyl substituent at position 1, a methyl substituent at position 3, a chloro substituent at position 7 and a hydroxy substituent at position 8. It has a role as a dopaminergic antagonist. It is a benzazepine, an organochlorine compound and a tertiary amino compound.
The molecule <smiles>CN1C2=C(C=C(C=C2)C(=O)N(CCC(=O)NCCCCN)C3=CC=CC=N3)N=C1CNC4=CC=C(C=C4)C(=N)N</smiles> is the monocarboxylic acid amide formed from dabigatran by reaction of the carboxy group of its beta-alanine moiety with putrecine. It has a role as a hapten and an immunogen. It derives from a dabigatran and a putrescine.
The molecule <smiles>CC(=O)OCC1=CC=CC=C1</smiles> is the acetate ester of benzyl alcohol. It has the role of metabolite. It is also related to or classified as acetate ester . It is also related to or classified as benzyl ester.
The molecule <smiles>C/C=C/C=C/C(=O)O</smiles> is a hexadienoic acid with double bonds at C-2 and C-4; it has four geometrical isomers, of which the trans,trans-form is naturally occurring. It is a hexadienoic acid, a polyunsaturated fatty acid, a medium-chain fatty acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a sorbate.
The molecule <smiles>CC(=C)C(CCC(C)(C)O)CC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=C(C=C(C=C2)O)O)O</smiles> is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2, 4, 2' and 4', a methoxy group at position 6' and a 5-hydroxy-5-methyl-2-(prop-1-en-2-yl)hexyl group at position 3 respectively. It has a role as a plant metabolite. It is a member of chalcones, a member of resorcinols and a monomethoxybenzene. It derives from a trans-chalcone.
The molecule <smiles>N([C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(O)=O)CCC(=O)N)=O)CC(C)C)=O)[C@H](O)C)=O)CO)=O)CCC(=O)O)C(C)=O</smiles> is (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-Acetamido-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-amino-5-oxopentanoic acid. It has the role of anticoronaviral agent. It is also related to or classified as oligopeptide .
The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC=CC=C4OC</smiles> is (6R,7R,8R)-8-(hydroxymethyl)-N-(2-methoxyphenyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC=CC1=CC=C2[C@@H]3[C@@H]([C@H]([C@@H](N3C(=O)C4=CC=CC=C4F)CN2C1=O)CO)C(=O)NCCCN(C)C</smiles> is LSM-14649. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3CCCC3)C</smiles> is N-[(4S,7S,8R)-5-(cyclopentylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)O</smiles> is a methoxycinnamic acid with three methoxy substituents at the 3-, 4- and 5-positions. It has a role as an allergen. It is a conjugate acid of a 3,4,5-trimethoxycinnamate.
The molecule <smiles>C([C@H]([C@H]([C@@H]([C@H](C=O)NS(=O)(=O)[O-])O)O)O)OS(=O)(=O)[O-]</smiles> is dianion of 2-N,6-O-disulfo-D-glucosamine arising from deprotonation of both sulfate OH groups; major species at pH 7.3. It is a conjugate base of a 2-N,6-O-disulfo-D-glucosamine.
The molecule <smiles>CCCCCCCCC=CCCCCCCCC(=O)NC(C)CO</smiles> is a fatty amide obtained by formal condensation of the carboxy group of octadec-9-enoic acid with the amino group of 2-aminopropan-1-ol. It derives from an octadec-9-enoic acid.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3=CC=NC=C3)[C@H](C)CO</smiles> is N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1C(CC(=O)C2=C1C(=C(O)C(=C2OC)C)C)C3=CC=CC=C3</smiles> is 7-Hydroxy-5-methoxy-6,8-dimethylflavanone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C1(NC(C=C(N1)C(NCCC(=O)OC)=O)=O)=O</smiles> is A beta-alanine derivative obtained by formal condensation of the carboxy group of orotic acid with the amino group of methyl beta-alaninate. One of a series of mucosal-associated invariant T (MAIT) cell agonists. It has the role of MAIT cell agonist. Its functional parent is orotic acid. It is also related to or classified as beta-alanine derivative.
The molecule <smiles>C1C[C@H](N(C1)C(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=CC=C4)N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N</smiles> is a synthetic nonapeptide comprising cysteinyl, phenylalanyl, phenylalanyl, glutaminyl, asparaginyl, cysteinyl, prolyl, lysyl, and glycinamide residues in sequence, with a disulfide bridge joining the two cysteine residues. Its antidiuretic effects are less than those of vasopressin. It is used as a vasoconstrictor in local anaesthetic injections for dental use, and is an ingredient of preparations that have been used for treatment of pain and inflammation of the mouth. It has a role as a vasoconstrictor agent and a vasopressin receptor agonist.
The molecule <smiles>CC1=C(/C(=C/C2=C(C(=C(N2)C(=O)C3=C(C(=C(N3)/C=C\\4/C(=C(C(=O)N4)C)C=C)C)C=C)C)CCC(=O)[O-])/NC1=O)CCC(=O)[O-]</smiles> is a linear tetrapyrrole anion obtained by deprotonation of both the carboxy groups of 5-oxo-delta-bilirubin (more correctly known as 10-oxo-delta-bilirubin; see comment). It is a linear tetrapyrrole anion and a dicarboxylic acid dianion. It is a conjugate base of a 5-oxo-delta-bilirubin.
The molecule <smiles>CC1=C(C(CCC1O)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C</smiles> is a retinoid that consists of all-trans-retinoic acid bearing a hydroxy substituent at position 4 on the cyclohexenyl ring. It has a role as a human metabolite. It is a retinoid and a secondary allylic alcohol. It derives from an all-trans-retinoic acid. It is a conjugate acid of an all-trans-4-hydroxyretinoate.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC(=C(C=C3)Cl)Cl</smiles> is (3R,9S,10S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=COC(=C1)CNC(=O)COC(=O)C2=CC(=C(N=C2)Cl)Cl</smiles> is 5,6-dichloro-3-pyridinecarboxylic acid [2-(2-furanylmethylamino)-2-oxoethyl] ester. It is also related to or classified as pyridines, aromatic carboxylic acid.
The molecule <smiles>CC=CC1=CC=C2[C@H]3[C@H]([C@@H]([C@H](N3C(=O)C4=CC=CC=C4F)CN2C1=O)CO)C(=O)NCCCN(C)C</smiles> is LSM-14645. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>O([C@@H]1[C@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]3CO)O)O[C@@H]([C@H]1O)CO[C@H]4O[C@@H]([C@@H](O)[C@H](O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O)CO)CO)[C@@H]4O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@@H]7O[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O)CO)CO)[C@H]9O[C@@H]([C@@H](O)[C@H](O)[C@@H]9O[C@H]%10O[C@@H]([C@@H](O)[C@H](O)[C@@H]%10O[C@H]%11O[C@@H]([C@@H](O)[C@H](O[C@H]%12O[C@@H]([C@@H](O)[C@H](O[C@H]%13O[C@@H]([C@@H](O)[C@H](O)[C@H]%13O)CO)[C@H]%12O)CO)[C@@H]%11O)CO)CO)CO</smiles> is A high-mannose oligosaccharide consisting of alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc. Its functional parent is Glc(a1-3)Man(a1-2)Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc. It is also related to or classified as high-mannose oligosaccharide, polysaccharide derivative, glucosamine oligosaccharide.
The molecule <smiles>CC/C=C\\C[C@H]1[C@@H](CCC1=O)CC(=O)O</smiles> is an oxo monocarboxylic acid that is (3-oxocyclopentyl)acetic acid substituted by a (2Z)-pent-2-en-1-yl group at position 2 of the cyclopentane ring. It has a role as a member of jasmonates. It is an oxo monocarboxylic acid and a member of cyclopentanones. It is a conjugate acid of a (+)-jasmonic acid anion. It is an enantiomer of a jasmonic acid.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OCC(Cl)(Cl)Cl)O)O)O)O</smiles> is a beta-D-glucoside in which the anomeric substituent is specified as 2,2,2-trichloroethyl. It has a role as a metabolite. It is an organochlorine compound and a beta-D-glucoside.
The molecule <smiles>COC1=C(C=CC(=C1)[C@@H]([C@H](CO)O)O)O</smiles> is the (-)-(7S,8S)-stereoisomer of guaiacylglycerol. It has been isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite.
The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)CO)O[C@H]([C@@H](NC(=O)C)CO)[C@@H](O)[C@H](O)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosyl alditol derivative consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and N-acetyl-D-galactosaminitol residues joined in sequence by (1->3) glycosidic bonds. Its functional parent is N-acetyl-D-galactosaminitol. Its functional parent is beta-D-Galp-(1->3)-beta-D-GlcpNAc. It is also related to or classified as acetamides, glycosyl alditol derivative.
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-(4-fluorophenyl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCC1C(NC(CC1=NO)C2=CC=CC=C2)C3=CC=CC=C3</smiles> is 2,6-diphenyl-3-propyl-4-piperidinone oxime. It is also related to or classified as ketoxime . It is also related to or classified as piperidines.
The molecule <smiles>C(CCCCCCCCCCC(=O)O)CCCCCCCCCC=O</smiles> is a long-chain oxo-fatty acid that is the 22-oxo derivative of docosanoic acid. It is a long-chain fatty acid, an aldehydic acid and an omega-oxo fatty acid. It derives from a docosanoic acid. It is a conjugate acid of a 22-oxodocosanoate.
The molecule <smiles>C[C@@]12CC3=C([C@](C(=N3)/C=C\\4/[C@H]([C@]([C@@]([N-]4)([C@H]5[C@@H]([C@@](C(=N5)CC(=N1)C(=C2CC(=O)[O-])CCC(=O)[O-])(C)CCC(=O)[O-])CC(=O)[O-])C)(C)CC(=O)[O-])CCC(=O)[O-])(C)CC(=O)[O-])CCC(=O)[O-].[Co]</smiles> is a precorrin carboxylic acid anion obtained by global deprotonation of the carboxy groups of cobalt-precorrin-6B. It is a conjugate base of a cobalt-precorrin-6B.
The molecule <smiles>C[C@H]([C@]12CC(=C3[C@@]4([C@H]1[NH+](CC4)C[C@H]5[C@@H]2O5)C6=CC=CC=C6N3)C(=O)OC)O</smiles> is an ammonium ion derivative resulting from the protonation of the tertiary amino group of hoerhammericine. The major species at pH 7.3. Note that the stereoconfiguration of the epoxy group is based on CHEBI:144374, and of the 19 hydroxy group on CHEBI:144372 (the same enzyme produces the two). It is an ammonium ion derivative and an indole alkaloid cation. It is a conjugate acid of a hoerhammericine.
The molecule <smiles>O1C(OC=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC(O)=C(OC)C=C4)C(O)C(O)C(O)C1C(O)=O</smiles> is 8-Hydroxyluteolin 4'-methyl ether 8-glucuronide. It is also related to or classified as glucosiduronic acid, flavonoids.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3CC3)[C@@H](C)CO</smiles> is N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (12Z,15Z,18Z,21Z)-tetracosatetraenoyl-CoA. It is a conjugate base of a (12Z,15Z,18Z,21Z)-tetracosatetraenoyl-CoA.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC4=C(C=CC=N4)C=C3)[C@@H](C)CO</smiles> is (8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(7-quinolinylmethyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]([C@@H](CCCC1=CC=CC=C1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)N(C=O)O</smiles> is a L-valine derivative that is 3-methyl-L-valine in which carboxy OH group is replaced by a methylnitrilo group and the one of the amino hydrogens is replaced by a (2R)-2-{(1S)-1-[formyl(hydroxy)amino]ethyl}-5-phenylpentanoyl group. It is a potent MMP9 and ADAM10 metalloprotease inhibitor with IC50 of 2.5 and 5.3 nM, respectively. It has a role as an apoptosis inducer, an antineoplastic agent, a matrix metalloproteinase inhibitor and an EC 3.4.24.* (metalloendopeptidase) inhibitor. It is a L-valine derivative, an aldehyde and a member of hydroxylamines.