mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H]1CC[C@@]2(CC[C@@]3([C@@H]([C@H]2[C@@H]1C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C</smiles> is a triterpene resulting from the migration of a methyl group in ring E of the oleanane precursor. It is a stereoisomer of the triterpene ursane (18alpha,19alpha,20beta-ursane).
The molecule <smiles>Nc1nc2NC[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)Nc2c(=O)[nH]1</smiles> is dianion of (6S)-5,6,7,8-tetrahydrofolic acid arising from deprotonation of both carboxylic acid functions. It has the role of cofactor. It has the role of human metabolite. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>C1COCO1</smiles> is A cyclic acetal that is pentane in which the carbon atoms at positions 1 and 3 are replaced by oxygen atoms respectively. It is also related to or classified as dioxolane, cyclic acetal.
The molecule <smiles>COc1ccc2OC[C@@H]([C@@H](O)c2c1)c1ccc(O)c(OC)c1</smiles> is A methoxyisoflavan that is (S)-isoflavan substituted by methoxy groups at positions 6 and 3' and hydroxy groups at positions 4 and 4'. It has been isolated from Taxus yunnanensis and exhibits inhibitory activity against CYP3A4. It has the role of plant metabolite. Its functional parent is (S)-isoflavan. It is also related to or classified as hydroxyisoflavans, methoxyisoflavan.
The molecule <smiles>[C@@H]([C@@H](C(=O)[O-])O)(C(=O)[O-])[NH3+]</smiles> is a D-alpha-amino acid anion which is obtained from (3S)-3-hydroxy-D-aspartic acid by formal deprotonation of both carboxyl groups and protonation of the amino group. It is a D-alpha-amino acid anion and a dicarboxylic acid anion. It is a conjugate base of a (3S)-3-hydroxy-D-aspartic acid. It is an enantiomer of a (3R)-3-hydroxy-L-aspartate(1-).
The molecule <smiles>COC1=CC(=CC(=C1O)OC)CC=C</smiles> is a member of the class of phenols that is phenol substituted by an allyl group at position 4 and methoxy groups at positions 2 and 6 respectively. It is a member of phenols, a dimethoxybenzene and a phenylpropanoid.
The molecule <smiles>[H][C@@]12OC3=C(C=C(O)C4=C3C(=O)C3=C(C(O)=C5[C@H](C[C@](C)(O)[C@H](C(=O)OC)C5=C3)O[C@@H]3O[C@@H](C)[C@H](OC)[C@@](C)(OC)[C@H]3OC)C4=O)[C@@](C)(O1)[C@H](O)[C@H]([C@@H]2O)N(C)C</smiles> is an anthracycline antibiotic isolated from Streptomyces nogalater. It is a DNA intercalator and exhibits anticancer properties. It has the role of intercalator. It has the role of antineoplastic agent. It has the role of cardiotoxic agent. It has the role of bacterial metabolite. It is also related to or classified as methyl ester .      It is also related to or classified as polyketide . It is also related to or classified as tetrol, anthracycline antibiotic, tertiary amino compound, organic heterohexacyclic compound, monosaccharide derivative.
The molecule <smiles>CC1=CC(=NO1)C(=O)NC2=CC3=C(C=C2)OC[C@@H]4[C@H](CC[C@H](O4)CC(=O)NC5CCCC5)N(C3=O)C</smiles> is N-[(2S,4aS,12aS)-2-[2-(cyclopentylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>C[C@@H]([C@@H](O)C)[C@@H]1O[C@H]1C[C@@H]2[C@H]([C@H]([C@@H](OC2)C/C(=C/C(=O)OCCCCCCCCC(=O)[O-])/C)O)O.C[C@@H]([C@@H](O)C)[C@@H]1O[C@H]1C[C@@H]2[C@H]([C@H]([C@@H](OC2)C/C(=C/C(=O)OCCCCCCCCC(=O)[O-])/C)O)O.O.O.[Ca+2]</smiles> is a hydrate that is the dihydrate form of mupirocin calcium. It is an antibacterial drug used for the treatment of skin infections such as impetigo caused by Staphylococcus aureus and meticillin-resistant Staphylococcus aureus (MRSA). It has a role as an antibacterial drug, a protein synthesis inhibitor and an antiinfective agent. It contains a mupirocin calcium (anhydrous).
The molecule <smiles>CC(C)=CCC\C(=C/CC\C(C)=C\CC[C@]1(C)Oc2c(C)cc(O)cc2C=C1)C(O)=O</smiles> is (S)-Sargachromenol. It has the role of metabolite. It is also related to or classified as tocotrienol .
The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)NCCCC[NH+]=C(N)N)O</smiles> is a guanidinium ion obtained by protonation of the imino nitrogen of N-(4-guanidinobutyl)-4-hydroxycinnamamide. It is a conjugate base of a p-coumaroylagmatine.
The molecule <smiles>Cl.CNCC[C@@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1</smiles> is A hydrochloride obtained by reaction of (R)-fluoxetine with one equivalent of hydrochloric acid. It has the role of antidepressant. It has the role of serotonin uptake inhibitor. It is also related to or classified as hydrochloride.
The molecule <smiles>C1=CC(=C(C=C1O)[N+](=O)[O-])CC(C(=O)O)N</smiles> is a non-proteinogenic alpha-amino acid that is tyrosine substituted by a nitro group at position 2. It is a nitrotyrosine and a member of 3-nitrophenols.
The molecule <smiles>CCNC(=O)C1=C(C(=C2C=C(C(=O)CC2=O)C(C)C)ON1)C3=CC=C(C=C3)CN4CCOCC4</smiles> is 5-(4,6-dioxo-3-propan-2-yl-1-cyclohex-2-enylidene)-N-ethyl-4-[4-(4-morpholinylmethyl)phenyl]-2H-isoxazole-3-carboxamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as cinnamamides.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)C(=O)C3=CC=CC=N3)C)OC)C</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC(=CC=C4)Br</smiles> is 5-(3-bromophenyl)-4-[(1-methyl-5-tetrazolyl)thio]thieno[2,3-d]pyrimidine. It is also related to or classified as thienopyrimidine . It is also related to or classified as aryl sulfide.
The molecule <smiles>CC(C)=CCC\C(=C/CC\C(C)=C\CC[C@@]1(C)Oc2c(C)cc(O)cc2C=C1)C(O)=O</smiles> is (R)-Sargachromenol. It has the role of metabolite. It is also related to or classified as tocotrienol .
The molecule <smiles>C1COCCN1C2=NC(=NC(=C2)C3=CN=C(C=C3C(F)(F)F)N)N4CCOCC4</smiles> is an aminopyridine that is 4-(trifluoromethyl)pyridin-2-amine substituted at position 5 by a 2,6-di(morpholin-4-yl)pyrimidin-4-y group. A selective PI3K inhibitor with anti-tumour properties. 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, an aminopyrimidine, an aminopyridine and an organofluorine compound.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCC(=O)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</smiles> is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontapentaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontapentaenoyl-CoA.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C</smiles> is N-[(4R,7S,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-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>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C)C)OC)C</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)=CCCC1=C[C@@H](C\C(C)=C\CC\C(C)=C\CC2=CC(=O)C=C(C)C2=O)OC1=O</smiles> is Yezoquinolide. It has the role of metabolite. It is also related to or classified as 1,4-benzoquinones . It is also related to or classified as diterpene lactone.
The molecule <smiles>CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)N4CCCNC4=O)O</smiles> is a dicarboxylic acid diamide that is amphetamine is substituted on nitrogen by a (2,6-dimethylphenoxy)acetyl group and on the carbon alpha- to nitrogen by a (1S,3S)-1-hydroxy-3-{[(2S)-3-methyl-2-(2-oxotetrahydropyrimidin-1-yl)butanoyl]amino}-4-phenylbutyl group. An antiretroviral of the protease inhibitor class, it is used against HIV infections as a fixed-dose combination with another protease inhibitor, ritonavir. It has a role as an antiviral drug, a HIV protease inhibitor and an anticoronaviral agent. It is a member of amphetamines and a dicarboxylic acid diamide.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C=O)O</smiles> is a 3-oxo-5beta-steroid formed from aldosterone by reduction across the C4-C5 double bond. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is an 11beta-hydroxy steroid, a 18-oxo steroid, a 20-oxo steroid, a steroid aldehyde, a 3-oxo-5beta-steroid and a primary alpha-hydroxy ketone. It derives from an aldosterone. It derives from a hydride of a pregnane.
The molecule <smiles>CC(C)C[C@@H](O)C(O)=O</smiles> is the (R)-enantiomer of 2-hydroxy-4-methylpentanoic acid. Found in patients with short-bowel syndrome (an inborn error of metabolism), and in maple syrup urine disease, MSUD. It is a conjugate acid of (R)-2-hydroxy-4-methylpentanoate. It is also related to or classified as (2R)-2-hydroxy monocarboxylic acid . It is also related to or classified as 2-hydroxy-4-methylvaleric acid .
The molecule <smiles>O(C1=CC(=C(C(=C1)I)O)I)C=2C(=CC(=CC2I)CC(O)=O)I</smiles> is A monocarboxylic acid that is thyroacetic acid carrying four iodo substituents at positions 3, 3', 5 and 5'. It has the role of thyroid hormone. It has the role of apoptosis inducer. It has the role of human metabolite. It is also related to or classified as iodophenol .   It is also related to or classified as 2-halophenol . It is also related to or classified as monocarboxylic acid, aromatic ether.
The molecule <smiles>CC(C)=CCCC1=C[C@@H](C\C(C)=C\CC[C@@]2(C)Oc3c(C)cc(O)cc3C=C2)OC1=O</smiles> is 2'-epi-tuberatolide B. It has the role of metabolite. It is also related to or classified as diterpene lactone.
The molecule <smiles>CC1C2=N[C@@](CC3=C([C@](C(=N3)/C=C\\4/[C@H]([C@]([C@@]([N-]4)([C@H]5[C@@H]([C@@](C1=N5)(C)CCC(=O)[O-])CC(=O)[O-])C)(C)CC(=O)[O-])CCC(=O)[O-])(C)CC(=O)[O-])CCC(=O)[O-])(C(=C2CCC(=O)[O-])C)C.[Co]</smiles> is a precorrin carboxylic acid anion obtained by global deprotonation of the carboxy groups of cobalt-precorrin-7. It is a conjugate base of a cobalt-precorrin-7.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCCCC</smiles> is a phosphatidylcholine O-36:1 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and (9Z)-eicosenoyl respectively. It is a phosphatidylcholine O-36:1 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a gadoleic acid.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=C3</smiles> is N-[(4S,7R,8S)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-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(C)=CCCC1=C[C@@H](C\C(C)=C\CC[C@]2(C)Oc3c(C)cc(O)cc3C=C2)OC1=O</smiles> is Tuberatolide B. It has the role of metabolite. It is also related to or classified as diterpene lactone.
The molecule <smiles>CC(=O)C1=CC(=C(C=C1O)O)OS(=O)(=O)O</smiles> is an acetophenone substituted by hydroxy groups at positions 2 and 4, and by a sulfooxy group at position 5. It is a metabolite of the Chinese medicine 'Shuangdan' granule. It has a role as a xenobiotic metabolite, a rat metabolite, a human xenobiotic metabolite and a human urinary metabolite. It is a member of acetophenones, an aryl sulfate and a member of phenols.
The molecule <smiles>C1C=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)/C(=C\\CC(=O)O)/C3=CSC(=N3)N)C(=O)O</smiles> is a third-generation cephalosporin antibiotic with a [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino substituent at the 7 position of the cephem skeleton. An orally-administered agent, ceftibuten is used as the dihydrate to treat urinary-tract and respiratory-tract infections. It has a role as an antibacterial drug. It is a cephalosporin and a dicarboxylic acid.
The molecule <smiles>CCCCC\C=C/C=C/CCCCCCCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (10E,12Z)-octadecadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as polyunsaturated fatty acid anion.
The molecule <smiles>[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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(C)=O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)O)NC(=O)C)O</smiles> is an amino tetrasaccharide comprised of a linear sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked (1->3), (1->6) and  (1->4). It is also related to or classified as amino tetrasaccharide.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN[C@H](CO2)C)C)OC)C</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)CC\C=C(/C)C[C@H]1OC(=O)C(CCC=C(C)C)=C1</smiles> is Tuberatolide A. It has the role of metabolite. It is also related to or classified as diterpene lactone.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CSC[C@@H](C(=O)[O-])[NH3+])/C)/C)C</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of S-[(2E,6E)]-farnesyl-L-cysteine; major species at pH 7.3. It is an amino acid zwitterion and a S-polyprenyl-L-cysteine zwitterion. It is a tautomer of a S-[(2E,6E)-farnesyl]-L-cysteine.
The molecule <smiles>C(=C\\C(=O)[O-])\\C(=O)O</smiles> is a hydrogen butenedioate that is the conjugate base of maleic acid. It is a hydrogen butenedioate and a maleate. It is a conjugate base of a maleic acid. It is a conjugate acid of a maleate(2-).
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino oligosaccharide that is an undecasaccharide derivative in which beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc has its mannosyl group substituted at positions 3 and 6 by beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man groups, while the D-GlcNAc residue at the reducing end carries two L-Fuc residues attached via alpha-(1->3)- and alpha-(1->6)-linkages. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>C\C(=N/Nc1ccccc1C(O)=O)C(=O)NCC(O)=O</smiles> is Farylhydrazone A. It has the role of metabolite. It is also related to or classified as N-acyl-amino acid.
The molecule <smiles>C/C/1=C\\C[C@@H](/C(=C/[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)/C)O</smiles> is a heterobicyclic compound that is costunolide in which the pro-S hydrogen at position 3 has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a germacranolide, a secondary allylic alcohol and a heterobicyclic compound. It derives from a costunolide.
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)([O-])[O-])CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)([O-])[O-])O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@@]6(C[C@H]([C@H]([C@H](O6)[C@@H](CO)O)O)O)C(=O)[O-])C(=O)[O-])OC[C@@H]7[C@H]([C@@H]([C@H]([C@H](O7)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of glucosyl-heptosyl-4-phosphoheptosyl-(KDO)2-lipid A It is a conjugate base of a glucosyl-heptosyl-4-phosphoheptosyl-(KDO)2-lipid A.
The molecule <smiles>O=C(O)CCNC1=NC(=NC(=C1)N2CCC=3C=CC=CC3CC2)C4=NC=CC=C4</smiles> is GSK-J1. It has the role of EC 1.14.11.68 ([histone H3]-trimethyl-L-lysine(27) demethylase) inhibitor. It has the role of antineoplastic agent.   It is also related to or classified as benzazepine . It is also related to or classified as monocarboxylic acid, pyridines, aminopyrimidine, secondary amino compound, tertiary amino compound.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3OC</smiles> is N-[(4R,7R,8R)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-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>CC1=C[C@H]([C@@H](CC1)C(=C)C)C2=C(C=C(C=C2O)CCCC(C)O)O</smiles> is a hydroxy-cannabidiol that is cannabidiol in which one of the hydrogens at position 4 of the pentyl chain has been replaced by a hydroxy group. It is one of the main metabolites of cannabidiol by human liver microsomes, produced particularly by CYP3A. It has a role as a human xenobiotic metabolite. It is a hydroxy-cannabidiol, an olefinic compound, a member of resorcinols and a secondary alcohol.
The molecule <smiles>CC[C@@H](C)C[C@@H](C)\C=C(C)\C=C\C=C\C(=O)c1c(O)c(cn(O)c1=O)C12CCC(CC1)O2</smiles> is Militarinone F, (rel)-. It has the role of metabolite. It is also related to or classified as monoterpenoid.
The molecule <smiles>C/C(=C/[C@@H]1[C@H](C1(C)C)C(=O)OCC2=C(C(=C(C(=C2F)F)COC)F)F)/C#N</smiles> is a carboxylic ester obtained by formal condensation between the carboxy group of (1R,3R)-3-[(1Z)-2-cyanoprop-1-en-1-yl]-2,2-dimethylcyclopropane-1-carboxylic acid with the benzylic hydroxy group of [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methanol. It has a role as a pyrethroid ester insecticide and an agrochemical. It is a carboxylic ester, a member of cyclopropanes, an ether, an organofluorine insecticide, a tetrafluorobenzene and a nitrile. It derives from a chrysanthemic acid.
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(O2)O)O)O)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O</smiles> is an amino trisaccharide that consists of a galactopyranose residue attached by a beta-(1->4)-linkage to an N-acetylglucosamine residue, that is in turn attached to a mannopyranose by a (1->6)-linkage.
The molecule <smiles>[H+].[Cl-].CNCCCN1c2ccccc2CCc2ccccc12</smiles> is the hydrochloride salt of desipramine. It has the role of drug allergen. It is also related to or classified as hydrochloride.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@@H]1OC)C)C)CC5=CC=NC=C5</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>S(OC=1C=C2O[C@@H](CC(=O)C2=C(O)C1)C3=CC(O)=C(OC)C=C3)(O)(=O)=O</smiles> is hesperetin 7-sulfate. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)CO)O[C@@H]2[C@@H](NC(=O)C)C(O[C@@H]([C@@H]2O)CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4NC(=O)C)CO)[C@H]3O)CO</smiles> is an aminotetrasaccharide consisting of 2-acetamido-beta-D-glucopyranose, beta-D-galactopyranose, 2-acetamido-beta-D-glucopyranose and 2-acetamido-D-galactopyranose residues joined in sequence by (1->3) glycosidic linkages. It is also related to or classified as acetamides, amino tetrasaccharide.
The molecule <smiles>COC1=C(C2=C(C(=C1)O)C(=C3C(=C2)CC(OC3=O)CC(=O)OC)O)C4=C(C=C(C5=C4C=C6CC(OC(=O)C6=C5O)CC(=O)OC)O)OC</smiles> is a binaphthopyran resulting from the formal oxidative dimerisation at position 6 of two molecules of methyl (9,10-dihydroxy-7-methoxy-1-oxo-3,4-dihydro-1H-naphtho[2,3-c]pyran-3-yl)acetate. It is a binaphthopyran, a methyl ester, a polyketide, a ring assembly, an aromatic ether and a member of phenols.
The molecule <smiles>CC[C@@H](C)C[C@@H](C)\C=C(C)\C=C\C=C\C(=O)c1c(O)c(cn(O)c1=O)C1=CC[C@@H](O)CC1</smiles> is Militarinone E, (rel)-. It has the role of metabolite. It is also related to or classified as monoterpenoid.
The molecule <smiles>CC1C2CC(C(N2C1=O)C(=O)O)SCCN</smiles> is a beta-lactam that is 7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid carring additional (2-aminoethyl)sulfanyl and methyl substituents at positions 3 and 6 respectively. An intermediate in the biosynthesis of carbapenem. It has a role as a bacterial metabolite. It is an organic heterobicyclic compound, a beta-lactam, a monocarboxylic acid, an aliphatic sulfide and a primary amino compound.
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](O[C@@H]([C@@H]([C@@H]3O)O)O)C)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)OP(=O)(O)O)O)O)O)O)O</smiles> is a branched tetrasaccharide derivative consisting of beta-L-rhamnose having a 3-O-phosphono-beta-D-glucosyl-(1->4)-[alpha-L-rhamnosyl-(1->2)]-beta-D-galactosyl moiety attached at the 4-position. It is an oligosaccharide phosphate and a tetrasaccharide derivative.
The molecule <smiles>CN1C(CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNC2=C1C(=O)NC(N)=N2</smiles> is A dicarboxylic acid dianion resulting from the deprotonation of the two carboxy groups of 5-methyltetrahydrofolic acid; major species at pH 7.3. Its functional parent is 5,6,7,8-tetrahydrofolate(2-).  It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as 5-methyltetrahydrofolate.
The molecule <smiles>[H][C@@]12CC3=C(C)C(=O)O[C@@]3(O)C[C@@]1(C)[C@H](O)CC[C@@]2(C)O</smiles> is Chloraeudolide, (rel)-. It has the role of metabolite. It is also related to or classified as terpene lactone.
The molecule <smiles>C1=CC2=C(C=CC(=C2)Br)C=C1O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is a beta-D-mannoside having a 6-bromo-2-naphthyl substituent at the anomeric position. It has a role as a chromogenic compound. It is a beta-D-mannoside, an organobromine compound and a member of naphthalenes. It derives from a 6-bromo-2-naphthol.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)C(=O)C3=CC=CC=C3F)C)OC)C</smiles> is N-[(5S,6R,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]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCC[C@H](CC(=O)O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside that is oscr#38 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#38 and a (3R)-3,21-dihydroxyhenicosanoic acid. It is a conjugate acid of a bhos#38(1-).