mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C3CO[C@@H](O)[C@@H]3[C@@]12C</smiles> is A  scalarane sesterterpenoid that is the deoxo derivative of 12-epi-scalarin. It has been isolated from the sponge,Hyattella species. It has the role of animal metabolite. Its functional parent is 12-epi-scalarin.  It is also related to or classified as acetate ester . It is also related to or classified as organic heteropentacyclic compound, scalarane sesterterpenoid.
The molecule <smiles>CC1C(=C(C(=O)N1C)C(=O)CCCCCCCCCCCC(C)C)O</smiles> is a pyrrolidinone that is 1,5-dimethylpyrrolidine-2,4-dione substituted by a 1-hydroxy-13-methyltetradecylidene moiety at position 3. Isolated from the marine sponge Melophlus sarasinorum and other species of genus Melophlus, it exhibits cytotoxicity against murine leukemia cell line. It has a role as a metabolite and an antineoplastic agent. It is an enol, a lactam and a member of pyrrolidin-2-ones.
The molecule <smiles>C1=CC(=C[N+](=C1)[C@@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N</smiles> is a nicotinamide dinucleotide that is NAD(+) in which the anomeric centre of the ribosylnicotinamide moiety has alpha- rather than beta-configuration It is a conjugate acid of an alpha-NAD(1-).
The molecule <smiles>CO[C@@H]1OCC2=CC[C@H]3[C@]4(C)CC[C@H]5C(C)(C)CCC[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@@H]12</smiles> is A scalarane sesterterpenoid that is 12-epi-deoxoscalarin in which the acetoxy group at position 12 is replaced by a hydroxy group while the hydroxy group at position 19 is replaced by a methoxy group. It has been isolated from the sponge, Hyattella species. It has the role of animal metabolite. Its functional parent is 12-epi-scalarin. It is also related to or classified as organic heteropentacyclic compound, scalarane sesterterpenoid.
The molecule <smiles>C([C@H]([C@@H](C(=O)O)O)O)C(=O)C(=O)O</smiles> is a hexaric acid derivative that is adipic acid substituted at position 2 by an oxo group and at positions 4 and 5 by hydroxy groups (the D-threo-stereoisomer). It is a conjugate acid of a 3-deoxy-D-threo-hex-2-ulosarate(2-).
The molecule <smiles>C(CSSCC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N</smiles> is a homocystine in which both chiral centres have L configuration. It derives from a L-homocysteine. It is a tautomer of a L,L-homocystine zwitterion.
The molecule <smiles>CO[C@@H]1C[C@H]2[C@]3(C)CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@]2(C)C2=C1C(=O)O[C@H]2O</smiles> is A  scalarane sesterterpenoid isolated from the sponge, Hyattella species. It has the role of metabolite. It is also related to or classified as gamma-lactone .  It is also related to or classified as acetate ester . It is also related to or classified as organic heteropentacyclic compound, scalarane sesterterpenoid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 22 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecaphytosphingosine. It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine .
The molecule <smiles>C[C@H](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 the (R)-enantiomer of 3-hydroxybutanoyl-CoA. It has a role as a mouse metabolite. It derives from a (R)-3-hydroxybutyric acid. It is a conjugate acid of a (R)-3-hydroxybutanoyl-CoA(4-).
The molecule <smiles>C[C@@]1(CO)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C[C@@H](O)[C@]2(C)[C@H]3COC(=O)C3=CC[C@@H]12</smiles> is A scalarane sesterterpenoid  that is 12-O-deacetyl-12-epi-19-deoxy-scalarin substituted by an additional hydroxy group at position 21. It has been isolated from the sponge, Hyattella species. It has the role of animal metabolite. Its functional parent is 12-epi-scalarin. It is also related to or classified as gamma-lactone . It is also related to or classified as organic heteropentacyclic compound, scalarane sesterterpenoid.
The molecule <smiles>[H][C@](C)(O)[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)NC(C)=O</smiles> is A sphingomyelin in which the total number of carbons in the sphingoid base (R1) and fatty acyl (R2) groups is 32 with 1 double bond. It has the role of metabolite. It is also related to or classified as sphingomyelin .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 23 carbons and 0 double bonds. It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine .
The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C</smiles> is the conjugate base of dolichyl N-acetyl-alpha-D-glucosaminyl phosphate arising from deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a dolichyl N-acetyl-alpha-D-glucosaminyl phosphate.
The molecule <smiles>CO[C@@H]1OC(=O)C2=CC[C@H]3[C@]4(C)CC[C@H]5C(C)(C)CCC[C@]5(C)[C@H]4C[C@@H](OC(C)=O)[C@]3(C)[C@@H]12</smiles> is A scalarane sesterterpenoid that is 12-epi-scalarin in which the hydorxy group at position 19 is replaced by a methoxy group. It has been isolated from the sponge, Hyattella species. It has the role of animal metabolite. Its functional parent is 12-epi-scalarin. It is also related to or classified as gamma-lactone .  It is also related to or classified as acetate ester . It is also related to or classified as organic heteropentacyclic compound, scalarane sesterterpenoid.
The molecule <smiles>CC1=C(C(=NC=C1CO)C)O</smiles> is a pyridine ring substituted with methyl groups at positions 2 and 4, a hydroxyl at position 3, and a hydroxymethyl group at position 5. It has a role as a metabolite. It is a hydroxymethylpyridine, a member of methylpyridines and a monohydroxypyridine.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 23 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecasphing-4-enine. It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine .
The molecule <smiles>C1C(=NC2=C(N1)N=C(NC2=O)N)[C@@H]([C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O</smiles> is the organophosphate oxoanion that is the tetraanion of 7,8-dihydromonapterin 3-triphosphate; the major species at pH 7.3. It is a conjugate base of a 7,8-dihydromonapterin 3-triphosphate.
The molecule <smiles>CC(=CCC/C(=C/CSC[C@@H](C(=O)O)N)/C)C</smiles> is an S-hydrocarbyl-L-cysteine in which the hydrocarbyl component can be any polyprenyl group. It is a tautomer of a S-polyprenyl-L-cysteine zwitterion.
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CC\C=C/C\C=C/CCC)[C@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC</smiles> is Bathymodiolamide B. It has the role of metabolite.  It is also related to or classified as fatty acid ester . It is also related to or classified as polyunsaturated fatty ester.
The molecule <smiles>C[C@H]1CC[C@@H]2[C@H]([C@@H]3[C@@H]4[C@H]2[C@H]1C=C[C@@]4(C(=O)O3)O)C</smiles> is a sesquiterpene lactone isolated from the leaves of Eremophila mitchellii. It has a role as a plant metabolite. It is a tertiary alcohol, an organic heterotetracyclic compound and a sesquiterpene lactone.
The molecule <smiles>CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@@H]2C[C@@H]3CCO[C@@H]3C2)O)S(=O)(=O)C4=CC=C(C=C4)CO</smiles> is an N,N-disubstituted toluene-p-sulfonamaide, with a structure close to that of darunavir. It is found to inhibit dimerization of HIV-1 protease subunits. It has a role as a HIV protease inhibitor. It is a cyclopentafuran, a carbamate ester and a sulfonamide.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCC\C=C/C\C=C/C\C=C/CCC)[C@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC</smiles> is Bathymodiolamide A. It has the role of metabolite. It is also related to or classified as polyunsaturated fatty ester.
The molecule <smiles>CC(C)/C=C\\1/C(=O)N/C(=C\\C2=CC=CC=C2)/C(=O)N1</smiles> is a member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which the two hydrogen at position 3 and those at position 6 are replaced by benzylidene and isobutylidene groups (the 3Z,6Z-geoisomer). It has a role as a metabolite.
The molecule <smiles>CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCC(=O)[O-])O</smiles> is an acyl-CoA oxoanion that is the pentaanion of 3-oxooctanedioyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a 3-oxooctanedioyl-CoA.
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)CC4=CC=CC=C4</smiles> is (6R,7S,8S)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-4-(1-oxo-2-phenylethyl)-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]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9R,10R)-9-[(dimethylamino)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]-4-methoxybenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4</smiles> is 1-[[(3R,9R,10R)-16-[[anilino(oxo)methyl]amino]-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-9-yl]methyl]-1-methyl-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](CC/C=C/C(=O)O)O</smiles> is a hydroxy fatty acid that is trans-2-heptenoic acid in which the 6-pro-R hydrogen is replaced by a hydroxy group. It is a medium-chain fatty acid, an (omega-1)-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid. It derives from an (E)-hept-2-enoic acid.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](OC1O)CO[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose that is D-glucopyranose in which the hydroxy groups at positions 2 and 6 have each been converted into their corresponding alpha-D-glucopyranosyl derivative. It is also related to or classified as glucotriose.
The molecule <smiles>CC1(CCC2=C(C3=C(C=C2O1)OC[C@@H]4[C@H]3OC5=C4C=C(C(=C5)O)CCC(C)(C)O)OC)C</smiles> is a member of the class of pterocarpan that is a cis-pterocarpan substituted by a hydroxy group at position 9, a 3-hydroxy-3-methylbutyl group at position 8, a methoxy group at position 1 and a dimethylpyran ring fused across positions 2 and 3. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite. It is a member of pterocarpans, a member of phenols and an aromatic ether.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CC[C@@H]1OC1(C)C</smiles> is A 2,3-epoxysqualene in which the chiral centre has S configuration. It is converted into lanosterol by lanosterol synthase (EC 5.4.99.7) in a key rate-limiting step in the biosynthesis of chloesterol, steroid hormones, and vitamin D. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as 2,3-epoxysqualene .
The molecule <smiles>O[C@@H]1[C@@]2([C@]([C@]3([C@](CC2)([C@@]4([C@](C[C@@H](CC4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C([O-])=O)O)O)O)(CC3)[H])C)[H])[H])(CC1)[H])C</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group  of 5alpha-androstane-3alpha,17beta-diol 3-glucosiduronic acid; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)SC.C(=C\\C(=O)O)\\C(=O)O</smiles> is a maleate salt obtained by reaction of methiothepin with one equivalent of maleic acid. Potent 5-HT2 antagonist, also active as 5-HT1 antagonist. Differentiates 5-HT1D sub-types. Also displays affinity for rodent 5-HT5B, 5-HT5A, 5-HT7 and 5-HT6 receptors (pK1 values are 6.6, 7.0, 8.4 and 8.7 respectively). It has a role as a serotonergic antagonist, a dopaminergic antagonist and an antipsychotic agent. It contains a methiothepin(2+).
The molecule <smiles>CCCCCCCCCCCCCCCOCC(=O)COP(=O)(O)O</smiles> is a 1-alkylglycerone 3-phosphate in which the alkyl group is specified as pentadecyl It is a conjugate acid of a 1-pentadecylglycerone 3-phosphate(2-).
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3O/C(/C(=O)C3C=C2)=C\C4=CC(O)=C(O)C=C4)CO</smiles> is Sulfurein. It is also related to or classified as glycoside . It is also related to or classified as aurones .
The molecule <smiles>O1[C@@H]([C@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@H](O)[C@@H](O)[C@@H]1O[C@H]3[C@H](O)[C@@H](O)C(O[C@@H]3CO)O)CO</smiles> is A trisaccharide that is lactose in which the hydroxy group at position 4 of the galactose ring has been converted into its alpha-L-fucopyranosyl derivative. Its functional parent is lactose. It is also related to or classified as trisaccharide.
The molecule <smiles>S(OC1=CC=C(/C=C\C=2C=C(OC3OC(C(O)C(O)C3O)CO)C=C(O)C2)C=C1)(O)(=O)=O</smiles> is (E)-Resveratrol 3-glucoside 4'-sulfate. It is also related to or classified as glycoside . It is also related to or classified as stilbenoid.
The molecule <smiles>C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@H](C3(C)C)O)O)C</smiles> is a pentacyclic triterpenoid that is 3alpha-hydroxy epimer of maslinic acid. Isolated from Prunella vulgaris and Isodon japonicus, it exhibits anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is a dihydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of an oleanane.
The molecule <smiles>C[C@H](O)[C@H](C)O</smiles> is the (S,S) diastereoisomer of butane-2,3-diol. It is also related to or classified as butane-2,3-diol .
The molecule <smiles>C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OS(=O)(=O)O)C)OS(=O)(=O)O</smiles> is an androstane sulfate that is 5alpha-androstan-3alpha,17beta-diol in which both hydroxy hydrogens have been replaced by sulfo groups. It derives from a 5alpha-androstane-3beta,17beta-diol. It is a conjugate acid of a 5alpha-androstane-3alpha,17beta-diol disulfate anion and a 5alpha-androstane-3alpha,17beta-diol disulfate(2-).
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](N)C1O)CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2N)CO</smiles> is an amino disaccharide consisting of 2-amino-2-deoxy-beta-D-glucopyranose and 2-amino-2-deoxy-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. Its functional parent is beta-D-glucosamine. Its functional parent is 2-amino-2-deoxy-D-glucopyranose. It is also related to or classified as amino disaccharide, aminoglycoside, primary amino compound, glycosylglucose derivative.
The molecule <smiles>C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C)OC</smiles> is LSM-39209. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCC/C=C\\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 tetradecenoyl-CoA having cis-tetradec-3-enoyl as the S-acyl group. It is a tetradecenoyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a coenzyme A. It is a conjugate acid of a cis-tetradec-3-enoyl-CoA(4-).
The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H]([C@H]1[NH3+])O)O)O)COP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups and protonation of the amino group of validamine 7-phosphate; major species at pH 7.3. It is a conjugate base of a validamine 7-phosphate.
The molecule <smiles>CC(=O)[C@](C)(O)C(O)=O</smiles> is (2S)-2-hydroxy-2-methyl-3-oxobutanoic acid. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of (2S)-2-hydroxy-2-methyl-3-oxobutanoate. It is also related to or classified as 2-acetyllactic acid .
The molecule <smiles>[201Tl]</smiles> is the radioactive isotope of thallium with relative atomic mass 200.9708 and half-life of 72.912 hours. It is also related to or classified as thallium atom .
The molecule <smiles>OC(=O)C(=O)Cc1ccc(O)c(I)c1</smiles> is A phenylpyruvic acid derivative having an iodo substituent at the 3-position and a hydroxy substituent at positions 4. Its functional parent is pyruvic acid. It is a conjugate acid of 4-hydroxy-3-iodophenylpyruvate. It is also related to or classified as organoiodine compound .
The molecule <smiles>CC1=CC=C(C=C1)NC2=CC3=C(C=C2)N=C4C=C(C(=CC4=[N+]3C5=CC=CC=C5)N)C</smiles> is an organic cation consisting of 7-(4-methylanilino)phenazine carrying additional methyl, amino and phenyl substituents at positions 2, 3 and 5 respectively. One of four components of mauvaine, a syntheteic violet-coloured dye. It has a role as a histological dye. It is a member of phenazines and an organic cation.
The molecule <smiles>COC1=C(C2=C(C=C1)C(=O)C(=C(O2)C3=CC(=C(C=C3O)OC)OC)OC)OC</smiles> is a pentamethoxyflavone that is flavone substituted by methoxy groups at positions 3, 7, 8, 4' and 5' and a hydroxy group at position 2'. It has been isolated from Mimosa diplotricha. It has a role as a plant metabolite. It is a pentamethoxyflavone and a monohydroxyflavone. It derives from a flavone.
The molecule <smiles>[H][C@]12CCCC[C@]11CCN(C)[C@H]2Cc2ccc(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)cc12</smiles> is A glucosiduronic acid derived from dextrorphan. Its functional parent is dextrorphan. It is also related to or classified as glucosiduronic acid.
The molecule <smiles>CC(=CCC1=C(C2=C(C3=C1OC(C=C3)(C)C)O[C@@H](CC2=O)C4=CC(=C(C=C4)O)OC)O)C</smiles> is an extended flavonoid that consists of (2S)-flavanone substituted by hydroxy groups at positions 5 and 4', a methoxy group at position 3', a prenyl group at position 6 and a gem-dimethylpyran ring fused across positions 7 and 8. Isolated from Lonchocarpus utilis and Lonchocarpus urucu, it acts as a NADH:ubiquinone reductase inhibitor. It has a role as a metabolite and an EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor. It is a dihydroxyflavanone, an extended flavonoid, a monomethoxyflavanone, a pyranochromane, a member of 4'-hydroxyflavanones and a member of 3'-methoxyflavanones.
The molecule <smiles>O[C@@H](CCC([O-])=O)C([O-])=O</smiles> is A 2-hydroxyglutarate(2-) that has (2S)-configuration. It is also related to or classified as 2-hydroxyglutarate(2-) .
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OC(=O)[C@H](CCC(=O)N)N)O)N</smiles> is an L-glutaminyl derivative that is the ester obtained by formal condensation of the carboxy group of L-glutamine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-glutamine derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
The molecule <smiles>S1CC(N(N=O)C1)C(O)=O</smiles> is N-Nitrosothiazolidine-4-carboxylic acid. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[Si]</smiles> is silicon atom.  It is also related to or classified as nonmetal atom . It is also related to or classified as metalloid atom, carbon group element atom.
The molecule <smiles>C(C(=O)NCC(=O)O)N</smiles> is a dipeptide formed from glycine residues. It has a role as a human metabolite. It derives from a glycine. It is a tautomer of a glycylglycine zwitterion.
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]2NC(=O)C)CO</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose and D-galactopyranose residues joined by a (1->3) glycosidic bond. Its functional parent is N-acetyl-beta-D-glucosamine. Its functional parent is D-galactopyranose. It is also related to or classified as acetamides, amino disaccharide.
The molecule <smiles>C1=CC(=CC=C1C2=C(C=C3C(=CC(=O)C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)[O-])OC(=O)CC(=O)[O-])O)O)O2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC(=C(C=C6)O)O)O)O)O)O</smiles> is a dicarboxylic acid anion obtained by deprotonation of the two carboxy groups and the 7-hydroxy group of salvianin. It is a conjugate base of a salvianin.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N(C23CN(C3)C(=O)NC4CCCCC4)C(=O)C)CO</smiles> is LSM-39204. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@H]1C(=O)N(CC[C@@H]2CC[C@@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> is LSM-39212. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@]12CCC3=C([C@H]1CC[C@]45[C@H]2CC[C@H](C4)[C@](C5)(CO)O)C=CO3</smiles> is an organic heteropentacyclic compound and furan diterpenoid with formula C20H28O3 obtained from the unsaponifiable fraction of coffee oil (a lipid fraction obtained from coffee beans by organic solvent extraction). It has a role as a plant metabolite, an apoptosis inducer, a hypoglycemic agent, an angiogenesis inhibitor, an antineoplastic agent, an antioxidant and an anti-inflammatory agent. It is an organic heteropentacyclic compound, a tertiary alcohol, a diterpenoid, a member of furans and a primary alcohol.
The molecule <smiles>C[C@H](O)c1ccccc1</smiles> is the (S)-enantiomer of 1-phenylethanol. It has the role of mouse metabolite. It is also related to or classified as 1-phenylethanol .
The molecule <smiles>CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O</smiles> is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of decanoic acid. It has a role as a mouse metabolite. It derives from a decanoic acid. It is a conjugate acid of a S-decanoyl-4'-phosphopantetheine(2-).
The molecule <smiles>C(CCCCCCCC)CCCCCCC[C@@H](C(O)=O)O</smiles> is an optically active form of 2-hydroxyoctadecanoic acid having (S)-configuration. It is a conjugate acid of (S)-2-hydroxyoctadecanoate. It is also related to or classified as (2S)-2-hydroxy monocarboxylic acid . It is also related to or classified as 2-hydroxyoctadecanoic acid .
The molecule <smiles>C(CCC(=O)NCCCCCC(=O)O)CCN</smiles> is the N-(6-aminohexanoyl) derivative of 6-aminohexanoic acid It derives from a hexanoic acid. It is a conjugate acid of a N-(6-aminohexanoyl)-6-aminohexanoate. It is a tautomer of a N-(6-aminohexanoyl)-6-aminohexanoic acid zwitterion.