mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H](C(=O)[O-])NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C</smiles> is a UDP-N-acetylmuramoyl-L-alaninate(3-) in which the D-muramoyl fragment has alpha-configuration at its anomeric centre; major species at pH 7.3. It is a conjugate base of an UDP-N-acetyl-alpha-D-muramoyl-L-alanine.
The molecule <smiles>C[C@@H]1[C@H](CC[C@]2(C1CCC3=C2CC[C@]4([C@]3(CC[C@@H]4[C@H](C)CCC(=C)C(C)C)C)C)C)O</smiles> is a 3beta-sterol and a 14alpha-methyl steroid. It has a role as a mouse metabolite. It derives from a hydride of a 5alpha-ergostane.
The molecule <smiles>O1CC(COB1C=2C(=CC=CC2)C=O)(C)C</smiles> is 2-Formylphenylboronic acid neopentyl glycol ester. It is also related to or classified as carbonyl compound.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F</smiles> is N-[(5R,6S,9R)-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]-1,3-benzodioxole-5-carboxamide. 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)CC[C@H]([C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@@H](C(C)=C)[C@](C)(CCC(O)=O)C3=CC[C@]12C)C(O)=O</smiles> is A tricyclic triterpenoid isolated from Poria cocos. It has the role of fungal metabolite. It is also related to or classified as secondary alcohol . It is also related to or classified as dicarboxylic acid, tricyclic triterpenoid.
The molecule <smiles>C1CCN(CC1)CCNC(=O)C[C@@H]2C=C[C@H]([C@H](O2)CO)NC(=O)C3=CN=CC=C3</smiles> is N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[2-(1-piperidinyl)ethylamino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>C1=CC=C(C=C1)C(C(=O)O)O</smiles> is a 2-hydroxy monocarboxylic acid that is acetic acid in which two of the methyl hydrogens are substituted by phenyl and hydroxyl groups. It has a role as an antibacterial agent and a human xenobiotic metabolite. It is a 2-hydroxy monocarboxylic acid and a member of benzenes. It derives from an acetic acid. It is a conjugate acid of a mandelate.
The molecule <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@@H](OP(O)(=O)O[C@H]2OC[C@H](N)[C@H](O)[C@H]2O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC</smiles> is A lipid A comprising lipid IVA glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and carrying an additional 4-amino-4-deoxy-beta-L-arabinopyranosyl esterifying group. It is a conjugate acid of beta-L-Ara4N-(KDO)2-lipid IVA(4-). It is also related to or classified as lipid As.
The molecule <smiles>C[N+]1(CCCC1)CC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\\OC)/C4=CSC(=N4)N)SC2)C(=O)[O-]</smiles> is a cephalosporin bearing (1-methylpyrrolidinium-1-yl)methyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It has a role as an antibacterial drug. It is a cephalosporin and an oxime O-ether. It is a conjugate base of a cefepime(1+).
The molecule <smiles>CC[C@]12C[C@@]([C@H]3[C@@]4([C@H]1N(CC4)CC=C2)C5=CC=CC=C5N3)(C(=O)OC)O</smiles> is a monoterpenoid indole alkaloid obtained by formal hydration across the 2,3-double bond of tabersonine. It has a role as a plant metabolite. It is a methyl ester, an organic heteropentacyclic compound, a tertiary alcohol, a monoterpenoid indole alkaloid, a tertiary amino compound and an alkaloid ester. It derives from a tabersonine. It is a conjugate base of a (3R)-3-hydroxy-2,3-dihydrotabersoninium.
The molecule <smiles>C[N+](C)(C)[C@@H](CC1=CN=C(N1)[Se]C[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+])C(=O)[O-]</smiles> is a peptide anion that is the conjugate base of N(alpha)-(L-gamma-glutamyl)-hercynyl-L-selenocysteine and major species at pH 7.3. It derives from a N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine. It is a conjugate base of a N(alpha)-(L-gamma-glutamyl)-hercynyl-L-selenocysteine.
The molecule <smiles>CCCCCCCC(=O)O[C@@H]1[C@@H]([C@H]([C@@H](O[C@H]1O[C@H]2[C@@H](O[C@@H]3[C@@H]([C@@H]2OC(=O)CCCCCCCCC[C@@H](O[C@H]4[C@H](O3)[C@H]([C@H]([C@H](O4)C)O)O)CCCCC)O)C)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC(=O)[C@@H](C)CC)OC(=O)/C=C/C6=CC=CC=C6)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O</smiles> is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a pentasaccharide derivative, a resin glycoside and an octanoate ester. It derives from a (S)-2-methylbutyric acid, a trans-cinnamic acid and a jalapinolic acid.
The molecule <smiles>O=C(O)/C=C/CCCCCCC(=O)OC</smiles> is Pantheric acid C. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>O=C1C2=C(O)C=3C(=CC(O)=C(C3C)C(=O)OC)C=C2C(=O)[C@@]4([C@@]1(O)C(O)=CC(=O)[C@H]4O)O</smiles> is 3,8-didemethyltetracenomycinC. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>C1=C(C=C2C3=C1C(=C(C=C3C(=O)N(C2=O)C(=O)NN)S(=O)(=O)[O-])N)S(=O)(=O)[O-]</smiles> is an anionic fluorescent dye derived from 4-amino-1,8-naphthalimide. It has a role as a fluorochrome. It derives from a 4-amino-1,8-naphthalimide.
The molecule <smiles>COc1c(oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O)cc1</smiles> is A  glycosyloxyflavone that is 4',5,7-trihydroxy-3-methoxyflavone attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage.  It is isolated from the whole plant of Lepisorus contortus. It has the role of metabolite. Its functional parent is kaempferol. It is also related to or classified as beta-D-glucoside . It is also related to or classified as monomethoxyflavone .  It is also related to or classified as glycosyloxyflavone . It is also related to or classified as dihydroxyflavone, monosaccharide derivative.
The molecule <smiles>CCCO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A branched glycoside consiting of propyl alpha-L-rhamnoside having alpha-L-rhamnosyl and N-acetyl-beta-D-glucosaminyl residues at the 2- and 2-positions respectively. It is also related to or classified as glycoside . It is also related to or classified as trisaccharide derivative.
The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)NC(=O)[C@H](CC3=CSC=N3)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)CN)O</smiles> is a fifteen-membered glycopeptide comprising glycyl, glutaminyl, alanyl, glycyl, 3-(1,3-thiazol-4-yl)alanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.
The molecule <smiles>C(CC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)[C@H](C(=O)O)N</smiles> is an oligopeptide comprising five D-glutamic acid residues linked by peptidic bonds between the amino and gamma-carboxy groups. It derives from a D-glutamic acid.
The molecule <smiles>COC1=C(C=CC(=C1)C(C(=O)O)O)O</smiles> is an aromatic ether that is the 3-O-methyl ether of 3,4-dihydroxymandelic acid. It has a role as a human metabolite. It is an aromatic ether, a 2-hydroxy monocarboxylic acid and a member of phenols. It derives from a mandelic acid. It is a conjugate acid of a vanillylmandelate.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CCCCC(=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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoic acid. It is a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and a 3-oxo-fatty acyl-CoA. It is a conjugate acid of an (8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoyl-CoA(4-).
The molecule <smiles>C[C@H](CCC[C@H](C)C(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C</smiles> is a steroid acid anion that is the conjugate base of (25S)-Delta(4)-dafachronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (25S)-Delta(4)-dafachronic acid.
The molecule <smiles>C1C2C3C(CCC2(C(C1)C([C@H](CC(C(C)C)CC)O)C)C)C4(C(CC3)CCCC4)C</smiles> is (22S)-22-hydroxy C29-steroid. It is also related to or classified as C29-steroid . It is also related to or classified as 22-hydroxy steroid.
The molecule <smiles>C=12N(N=C(C(C1C(=CC=C2)OCCOC)=O)C(=O)O)C3=CC=C(C=C3)Cl</smiles> is A member of the class of cinnolines that is 1-(p-chlorophenyl)cinnolin-4-one which is substituted at positions 3 and 5 by carboxy and 2-methoxyethoxy groups, respectively. It is a chemical hybridisation agent, used for the sterilisation of wheat. It has the role of chemical hybridisation agent. It is also related to or classified as monocarboxylic acid, aromatic ether, cinnolines, monochlorobenzenes.
The molecule <smiles>CCC(=O)N1C[C@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC(C)C</smiles> is (6R,7R,8S)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-4-(1-oxopropyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)OC</smiles> is 2-[(1S,3R,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester. It is also related to or classified as amino acid amide.
The molecule <smiles>COc1c(oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O)cc1</smiles> is A  glycosyloxyflavone that is 4',5,7-trihydroxy-3-methoxyflavone attached to a rutionsyl residue at position 7.  It is isolated from the whole plant of Lepisorus contortus. It has the role of metabolite. Its functional parent is kaempferol. It is also related to or classified as monomethoxyflavone . It is also related to or classified as rutinoside .  It is also related to or classified as glycosyloxyflavone . It is also related to or classified as dihydroxyflavone, disaccharide derivative.
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)CC3=CC=CC=N3)C</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-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>CCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 17 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
The molecule <smiles>CN1C=C(C=CC1=O)C(=O)N</smiles> is a pyridone that is 2-pyridone substituted with a carboxamide group at C-5 and a methyl group at N-1. It has a role as a metabolite and a mouse metabolite. It is a pyridinecarboxamide, a pyridone and a member of methylpyridines.
The molecule <smiles>C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C</smiles> is a sterol 3-beta-D-glucoside having 24-methylenecholesterol as the sterol component. It is a sterol 3-beta-D-glucoside and a monosaccharide derivative. It derives from a 24-methylenecholesterol.
The molecule <smiles>CC(=O)NC1=NC(=CS1)C2=CC(=CC=C2)NS(=O)(=O)C3=CC=CC4=C3C=CC=C4N(C)C</smiles> is a sulfonamide resulting from the formal condensation of the sulfonic acid group of 5-(dimethylamino)naphthalene-1-sulfonic acid with the aniline nitrogen of 3-(2-acetamido-1,3-thiazol-4-yl)aniline. It has been reported that by triggering an endoplasmic reticulum (ER) stress response, HA15 can reduce the viability of melanoma cells without being toxic to normal cells. It has a role as an antineoplastic agent. It is a sulfonamide, a member of 1,3-thiazoles, a member of acetamides, a tertiary amino compound, an aminonaphthalene and a biaryl.
The molecule <smiles>O=C1C2=C([C@@H](O)C[C@@H]3[C@@]2(CC[C@H]([C@@]3(O)C)O)C)[C@@H]4CC[C@@H]([C@]4(C1)C)[C@@H](CC/C(=C/C)/CO)C</smiles> is Antcamphorol C. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>P(OCC=1O[C@@H](N2C=CC(NC2=O)=O)[C@H](O)C1)(O)(O)=O</smiles> is ddhUMP. Its functional parent is uridine 5'-monophosphate. It is also related to or classified as pyrimidone.
The molecule <smiles>COc1c(oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O)c(O)c1</smiles> is A glycosyloxyflavone that is 3',4',5,7-tetrahydroxy-3-methoxyflavone attached to (6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It is isolated from the whole plant of Lepisorus contortus. It has the role of metabolite.  It is also related to or classified as glycosyloxyflavone . It is also related to or classified as trihydroxyflavone, disaccharide derivative.
The molecule <smiles>[H]C(=O)COCCOc1ccc(Nc2c(Cl)cccc2Cl)c(CC(O)=O)c1</smiles> is A member of the class of phenylacetic acids that is phenylacetic acid having a (2,6-dichlorophenyl)amino group at the 2-position and a 2-(2-oxoethoxy)ethoxy group at the 5-position. It has the role of allergen. Its functional parent is phenylacetic acid. Its functional parent is diphenylamine. It is also related to or classified as dichlorobenzene . It is also related to or classified as phenylacetic acids.
The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC(=CC=C3)Cl)C(=O)N(C[C@@H]1OC)C)C</smiles> is 3-chloro-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C3=C(C(=O)NC3=O)C4=CN=CN4</smiles> is a member of indoles, a member of maleimides and a member of pyrroles. It has a role as a metabolite.
The molecule <smiles>C1=CC(=CC=C1N)S(=O)(=O)[O-]</smiles> is an aminobenzenesulfonate that is the conjugate base of 4-aminobenzenesulfonic acid. It has a role as a xenobiotic metabolite. It is a conjugate base of a 4-aminobenzenesulfonic acid.
The molecule <smiles>CNCC(=O)O</smiles> is a N-alkylglycine that is the N-methyl derivative of glycine. It is an intermediate in the metabolic pathway of glycine. It has a role as a glycine transporter 1 inhibitor, a glycine receptor agonist, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a N-alkylglycine, a N-methyl-amino acid and a member of N-methylglycines. It is a conjugate base of a sarcosinium. It is a conjugate acid of a sarcosinate. It is a tautomer of a sarcosine zwitterion.
The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@]4(C)C(=O)O)O)C)C</smiles> is a steroid acid that is 3beta-hydroxy-4alpha-methyl-5alpha-cholesta-8,24-diene in which the hydrogen at the 4beta position has been replaced by a carboxy group. It is a steroid acid and a 3beta-hydroxy steroid. It is a conjugate acid of a 3beta-hydroxy-4alpha-methyl-5alpha-cholesta-8,24-diene-4beta-carboxylate.
The molecule <smiles>CC[C@@H](C)[C@H](C(=O)[O-])O</smiles> is a 2-hydroxy-3-methylpentanoate in which the stereocentres at positions 2 and 3 both have R-configuration. It is a (2R)-2-hydroxy fatty acid anion and a 2-hydroxy-3-methylpentanoate. It is a conjugate base of a (2R,3R)-2-hydroxy-3-methylpentanoic acid.
The molecule <smiles>[H]C(C)=C1C(C)C2=CC3=C(C(C)=O)C(C)=C4C=C5[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N+]5[Mg--]5(N34)N3C(=CC1=[N+]25)C(C)=C1C(=O)[C@H](C(=O)OC)C6=C31</smiles> is bacteriochlorophyll b. It is also related to or classified as methyl ester . It is also related to or classified as bacteriochlorophyll .
The molecule <smiles>C1CCN2[C@@H](CN(C1)CC3CCOCC3)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5F</smiles> is [(8R,9R,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>NC(=[NH2+])NCCCCNC(=O)c1ccccc1</smiles> is the conjugate acid of benzoylagmatine arising from protonation of the guanidino group; major species at pH 7.3. It is a conjugate acid of benzoylagmatine. It is also related to or classified as guanidinium ion .
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4=CN=CC=C4</smiles> is 3-fluoro-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[1-oxo-2-(3-pyridinyl)ethyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C</smiles> is a retinoid that is all-trans-retinal carrying an oxo substituent at position 4 on the cyclohexenyl ring. It has a role as a mouse metabolite. It is an enal, a retinoid and an enone. It derives from an all-trans-retinal.
The molecule <smiles>COc1c(oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O)cc1</smiles> is A glycosyloxyflavone that is  4',5,7-trihydroxy-3-methoxyflavone attached to a 6-O-alpha-L-arabinofuranosyl-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It is isolated from the whole plant of Lepisorus contortus. It has the role of metabolite. It is also related to or classified as monomethoxyflavone .  It is also related to or classified as glycosyloxyflavone . It is also related to or classified as dihydroxyflavone, disaccharide derivative.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4CCCC4</smiles> is N-[(4S,7R,8S)-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]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@]1(O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O1)C(O)=O</smiles> is A carbohydrate derivative consisting of beta-D-galactose having a 1-carboxyethylidene group masking the 3-and 4-positions. Its functional parent is D-galactopyranose. It is also related to or classified as cyclic ketal, carbohydrate derivative.
The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)[O-])[NH3+])N</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 4-amino-L-phenylalanine; major species at pH 7.3. It is a tautomer of a 4-amino-L-phenylalanine.
The molecule <smiles>CC1(CCC2=C(O1)C(=CC3=C2[C@H]4[C@@H](CO3)C5=CC6=C(C=C5O4)OCO6)O)C</smiles> is a member of the class of pterocarpans that is pterocarpan substituted by a hydroxy group at position 3, a methylenedioxy group across positions 8 and 9 and a 2,2-dimethyltetrahydro-2H-pyran ring fused across positions 1 and 2 (the 8aR,14aR stereoisomer). Isolated from the stem barks of Maackia amurensis,it exhibits cytotoxicity against human cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a member of pterocarpans, an organic heterohexacyclic compound and a member of phenols.
The molecule <smiles>N=1N(C(=C(C1C)C(=O)N(C2=CC=C(C(=C2)CC(C)C)C(OC)(C(F)(F)F)C(F)(F)F)C(=O)C(C)C)C)C</smiles> is A dicarboximide resulting from the formal condensation of the amino group of 4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-3-isobutylaniline with isobutyric acid and with 1,3,5-trimethylpyrazole-4-carboxylic acid. Developed by Nihon Nohyaku Co. Ltd. (Japan), it is a pro-acaricide, with its metabolite (the -NH form lacking the isubutanoyl group) exhibiting high activity on mitochondrial complex II. It has been reported to be very effective in controlling spider mites (Tetranychus, Oligonychus, and Panonychus species) during all life stages. It is also related to or classified as ether .  It is also related to or classified as dicarboximide . It is also related to or classified as pyrazoles, organofluorine acaricide.
The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a galloyl-beta-D-glucose compound having a galloyl group at the 1-position. It is a gallate ester and a galloyl beta-D-glucose.
The molecule <smiles>CCCCC/C=C\\C[C@@H](/C=C/C=C/C=C/[C@H](CCCC(=O)[O-])O)O</smiles> is a leukotriene anion that is the conjugate base of Delta(6)-trans-12-epi-leukotriene B4, obtained by deprotonation of the carboxylic acid function; major species at pH 7.3. It is a leukotriene anion, a hydroxy polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a Delta(6)-trans-12-epi-leukotriene B4.
The molecule <smiles>CCCCC[C@H](N)C(O)=O</smiles> is an optically active form of 2-aminoheptanoic acid having L-configuration. It is also related to or classified as 2-aminoheptanoic acid .
The molecule <smiles>COC1=C(C=C(C=C1)C=NNC(=O)C2=CC(=CC=C2)[N+](=O)[O-])OS(=O)(=O)C3=CC=CC=C3</smiles> is benzenesulfonic acid [2-methoxy-5-[[[(3-nitrophenyl)-oxomethyl]hydrazinylidene]methyl]phenyl] ester. It is also related to or classified as benzenesulfonate ester .
The molecule <smiles>C1(=CC=CC=C1C(=O)OCCCCCCCC)C(=O)O</smiles> is A phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of octanol. It has the role of human xenobiotic metabolite. Its functional parent is octan-1-ol. It is also related to or classified as phthalic acid monoester.
The molecule <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)C4CC4</smiles> is cyclopropyl-[(8R,9S,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CN=CN=C3)C</smiles> is 1-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@@]4(C)COC(O)[C@@]3(C[C@@H](OC(C)=O)[C@@H]4O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C1=CC[C@@]1(C)[C@H](C(O)=O)[C@](C)(CC[C@]21C)[C@H](C)C(C)C</smiles> is A triterpene glycoside and hemiacetal isolated from a fermentation of Hormonema sp. and which specifically inhibits glucan synthesis in fungal cells. It has the role of antifungal agent. It is also related to or classified as lactol . It is also related to or classified as triterpenoid saponin, monosaccharide derivative.
The molecule <smiles>C[C@@H](CCCC(C)C)[C@@H]1CC[C@]2([C@]1(CC[C@H]3[C@H]2CC=C4[C@@]3([C@@H](CC(=O)C4(C)C)O)C)C)C</smiles> is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanost-5-ene substituted by an oxo group at position 3 and a beta-hydroxy group at position 1. It has a role as a plant metabolite. It is a cyclic terpene ketone, a secondary alcohol, a tirucallane triterpenoid and a 3-oxo-Delta(5)-steroid.