mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@H]2CCC4=CC(=O)CC[C@@]43C)O)C)C(=O)[O-]</smiles> is a steroid acid anion that is the conjugate base of 9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oic acid.
The molecule <smiles>OC(=O)C(=O)CC1=CNC2=CC=C(O)C=C12</smiles> is A hydroxyindole that is indole substituted by a 2-carboxy-2-oxoethyl group at position 2 and a hydroxy group at position 5. It has the role of rat metabolite. Its functional parent is pyruvic acid. It is a conjugate acid of 3-(5-hydroxyindol-3-yl)pyruvate.  It is also related to or classified as 2-oxo monocarboxylic acid . It is also related to or classified as indol-3-yl carboxylic acid, hydroxyindoles.
The molecule <smiles>c1cc2cc3ccc([nH]3)c3ccc(cc4ccc(cc5ccc(cc1n2)[nH]5)n4)[nH]3</smiles> is A cyclic pentapyrrole where the five pyrrole units are joined at their 2- and 5-positions via four methine linkages and one direct 2-5'-linkage. It is also related to or classified as sapphyrins.
The molecule <smiles>CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4</smiles> is a member of the class of triazolobenzodiazepines that is 4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine carrying methyl, phenyl and chloro substituents at positions 1, 6 and 8 respectively. Alprazolam is only found in individuals that have taken this drug. It has a role as an anxiolytic drug, an anticonvulsant, a muscle relaxant, a sedative, a GABA agonist and a xenobiotic. It is a triazolobenzodiazepine and an organochlorine compound.
The molecule <smiles>NC(=[NH2+])NCCS([O-])=O</smiles> is zwitterionic form of hypotaurocyamine having an anionic sulfinate group and a protonated guanidino group; major species at pH 7.3. It is also related to or classified as zwitterion .
The molecule <smiles>CC(C)(COP([O-])(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)C[N+](C)(C)C</smiles> is (R)-carnitinyl-CoA betaine. It is a conjugate acid of (R)-carnitinyl-CoA(3-). It is also related to or classified as 3-hydroxy fatty acyl-CoA . It is also related to or classified as ammonium betaine.
The molecule <smiles>CC(C)=CCC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O</smiles> is trianion of 2-cis,6-cis-farnesyl diphosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>O=C1NC(C(=O)NC1CC(C)C)C(C)CC</smiles> is cyclo(L-isoleucyl-L-leucyl). It is also related to or classified as 2,5-diketopiperazines .  It is also related to or classified as dipeptide . It is also related to or classified as homodetic cyclic peptide.
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)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl glucosyl phosphate in which an alpha-D-galactosyl residue is linked to a undecaprenyl group via a diphospho group. It is a conjugate acid of an alpha-D-galactosyl ditrans,octacis-undecaprenyl diphosphate(2-).
The molecule <smiles>C1=CC=C(C(=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O</smiles> is a glucosiduronic acid that is beta-D-glucuronic acid in which the anomeric hydroxyl hydrogen has been replaced by a 2-hydroxyphenyl group. It has a role as a mouse metabolite. It is a glucosiduronic acid and a member of phenols. It derives from a catechol. It is a conjugate acid of a catechol beta-D-glucuronide(1-).
The molecule <smiles>CC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is 5'-acetylphosphoadenosine. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as 5'-acylphosphoadenosine.
The molecule <smiles>[C@H]([C@@H](/C=C/CCCCCCCC/C=C\CCC)O)(NC(CCCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO</smiles> is A beta-D-glucosylceramide obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of beta-D-glucosyl-(1<->1')-(4E,14Z)-sphingadienine. It has the role of marine metabolite. Its functional parent is docosanoic acid. Its functional parent is sphinga-4E,14Z-dienine. It is also related to or classified as beta-D-glucosylceramide .
The molecule <smiles>CC(C)N(C(=O)c1ccc(C)cc1)c1cc(sc1C(O)=O)-c1ccccc1</smiles> is an amido thiophene-2-carboxylic acid derivative used as an inhibitor of HCV (Hepatitis C Virus) RNA polymerase. It has the role of EC 2.7.7.6 (RNA polymerase) inhibitor.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as thiophenes.
The molecule <smiles>C1C[NH2+][C@H]([C@H]1O)C(=O)[O-]</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of cis-3-hydroxy-D-proline; major species at pH 7.3 It is a tautomer of a cis-3-hydroxy-D-proline.
The molecule <smiles>OC(=O)C#CC(O)=O</smiles> is an acetylenic compound that is acetylene in which the hydrogens are replaced by carboxy groups. It is a conjugate acid of acetylenedicarboxylate(1-).  It is also related to or classified as acetylenic compound . It is also related to or classified as C4-dicarboxylic acid.
The molecule <smiles>CNC(=O)OC1=CC=CC2=CC=CC=C21</smiles> is a carbamate ester obtained by the formal condensation of 1-naphthol with methylcarbamic acid. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide, an agrochemical and a plant growth retardant. It is a carbamate ester and a member of naphthalenes. It derives from a methylcarbamic acid and a 1-naphthol.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)C1CC3)[C@H](C)CCCC(C)C</smiles> is 4alpha-methylcholest-8-en-3beta-ol. It is also related to or classified as 3beta-sterol . It is also related to or classified as cholestanoid.
The molecule <smiles>C(F)(Cl)(Cl)Cl</smiles> is a one-carbon compound that is methane in which the hydrogens have been replaced by three chlorine and one fluorine atom. It has a role as a refrigerant and an environmental contaminant. It is a halomethane and a chlorofluorocarbon.
The molecule <smiles>[H][C@]12C[C@]34[C@H](C(=O)OC)[C@@]5([H])C[C@]([H])(N1C\C5=C\C)[C@]3(NC1=C4C=CC=C1)O2</smiles> is A natural product with formula C20H22N2O3 that is the member of the akuammiline family of alkaloids, first isolated in 1965 from the leaves of Alstonia scholaris. It has the role of analgesic. It has the role of antitussive. It has the role of anti-asthmatic agent. It has the role of anti-inflammatory agent. It has the role of plant metabolite. It is also related to or classified as methyl ester . It is also related to or classified as polycyclic ether, organic heteropentacyclic compound, alkaloid ester, indole alkaloid.
The molecule <smiles>ClC1=C(Cl)C(=O)C(Cl)=C(Cl)C1=O</smiles> is A member of the class of 1,4-benzoquiones that is 1,4-benzoquinone in which all four hydrogens are substituted by chlorines. It has the role of metabolite. It has the role of EC 2.7.1.33 (pantothenate kinase) inhibitor. It is also related to or classified as 1,4-benzoquinones . It is also related to or classified as organochlorine compound .
The molecule <smiles>[Cl-].FC=1C=CC=CC1CC2=C3C=CC(OC)=C(OC)C3=C[N+]4=C2C5=CC=6OCOC6C=C5CC4</smiles> is kRN2 is a selective inhibitor of nuclear factor of activated T cells (NFAT5), with an IC50 of 100 nM. KRN2 has potential to treat NFAT5-mediated Chronic Arthritis. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\CC/C=C\\CCCC(=O)O</smiles> is a polyunsaturated fatty acid that is hexacosanoic acid carrying double bonds at positions 5 and 9 respectively (the 5Z,9Z-isomer). It is a polyunsaturated fatty acid, a straight-chain fatty acid, a very long-chain fatty acid and an olefinic fatty acid.
The molecule <smiles>CCCC[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)C</smiles> is a carboxylic ester resulting from the formal condensation of the carboxy group of (2S)-3-hydroxy-2-phenylpropanoic acid with the hydroxy group of (2R,4S,5S,7s)-9-butyl-7-hydroxy-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane. It has a role as a muscarinic antagonist and an antispasmodic drug. It is a carboxylic ester, an epoxide, a quaternary ammonium ion and a tropane alkaloid.
The molecule <smiles>CCCc1oc(CCC(O)=O)c(C(O)=O)c1C</smiles> is A furoic acid that is furan-3-carboxylic acid substituted by a methyl group at position 4, a propyl group at position 5 and a 2-carboxyethyl group at position 2. It is a potent uremic toxin that has been found to accumulate in human serum of patients with chronic kidney diseases. It has the role of uremic toxin. It has the role of human metabolite. It is a conjugate acid of 3-carboxy-4-methyl-5-propyl-2-furanpropionate(2-). It is a conjugate acid of 3-carboxy-4-methyl-5-propyl-2-furanpropanoate. It is also related to or classified as dicarboxylic acid, furoic acid.
The molecule <smiles>[C@H]([C@@H](/C=C/CCCCCCCC/C=C\CCC)O)(NC(CCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO</smiles> is A galactosylceramide obtained by formal condensation of the carboxy group of icosanoic acid with the amino group of beta-D-galactosyl-(1<->1')-(4E,14Z)-sphingadienine. It has the role of marine metabolite. Its functional parent is icosanoic acid. Its functional parent is sphinga-4E,14Z-dienine. It is also related to or classified as galactosylceramide .
The molecule <smiles>C1=CC(=C(C=C1C(=O)O)NCCCN)O</smiles> is a monohydroxybenzoic acid that is 3-amino-4-hydroxybenzoic acid in which one of the hydrogens attached to the amino group has been replaced by a 3-aminopropyl group. Derivative of aminohydroxybenzoic acid, a novel and abundant metabolite found in Acinetobacter baylyi ADP1 grown on quinate carbon source. It has a role as a bacterial metabolite. It is a primary amino compound, a secondary amino compound and a monohydroxybenzoic acid. It derives from a 3-amino-4-hydroxybenzoic acid.
The molecule <smiles>COC1=CC2=C(CNCC2)C=C1OC</smiles> is an isoquinoline that is 1,2,3,4-tetrahydroisoquinoline substituted by methoxy groups at positions 6 and 7. It has the role of plant metabolite. Its functional parent is norsalsolinol. It is also related to or classified as isoquinoline alkaloid, isoquinolines, aromatic ether, diether.
The molecule <smiles>C1[C@@H](CC([C@]2([C@]1([C@@]3([C@@](CC2)([C@]4([C@@](CC3)([H])[C@]5(CC[C@@H]([C@]5([H])CC4)C(C)(C)O)C)C)C)[H])C)[H])(C)C)C</smiles> is A hopanoid that consists of hopan-22-ol carrying an additional methyl substituent at the 2beta-position. It has the role of bacterial metabolite. Its functional parent is hopan-22-ol.  It is also related to or classified as tertiary alcohol . It is also related to or classified as hopanoid . It is also related to or classified as pentacyclic triterpenoid.
The molecule <smiles>Clc1cccc(Cl)c1</smiles> is A dichlorobenzene carrying chloro substituents at positions 1 and 3. It is also related to or classified as dichlorobenzene .
The molecule <smiles>COC1=C(C=C(C=C1Cl)Cl)Cl</smiles> is a monomethoxybenzene that is 1,3,5-trichlorobenzene in which one of the hydrogens is replaced by a methoxy group. It is a monomethoxybenzene and a trichlorobenzene.
The molecule <smiles>NC(CP(O)(O)=O)C(O)=O</smiles> is A non-proteinogenc alpha-amino acid that is alanine in which one of the hydrogens of the terminal methyl group has been replaced by a dihydroxy(oxido)-lambda(5)-phosphanyl group. It has the role of metabotropic glutamate receptor antagonist. It has the role of human metabolite. It is also related to or classified as alanine derivative, phosphonic acids, non-proteinogenic alpha-amino acid.
The molecule <smiles>[C@H]([C@@H](/C=C/CCCCCCCCCCC)O)(NC(CCCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO</smiles> is A beta-D-glucosyl-(1<->1')-N-acylhexadecasphingosine in which the ceramide N-acyl group is specified as docosanoyl. It has the role of marine metabolite. Its functional parent is docosanoic acid. It is also related to or classified as beta-D-glucosyl-(1<->1')-N-acylhexadecasphingosine .
The molecule <smiles>CC(CCC=C(C)C)CCOC(=O)C</smiles> is a monoterpenoid that is the acetate ester of citronellol. It has been isolated from Citrus hystrix. It has a role as a plant metabolite. It is an acetate ester and a monoterpenoid. It derives from a citronellol.
The molecule <smiles>CC(\C=C\C1=C(C)CCCC1(C)C)=C\OC1OC(=O)C(C)=C1</smiles> is A gamma-lactone that is furan-2(5H)-one which is substituted by a methyl group at position 3 and by a [(1Z,3E)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]oxy group at position 5. It has the role of plant hormone. It is also related to or classified as gamma-lactone . It is also related to or classified as cyclic acetal.
The molecule <smiles>O(C1=C(O)C(OC)=CC(O)=C1)C</smiles> is 1,4-dihydroxy-2,6-dimethoxybenzene. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)OC(=O)C)O)C)C)O)O</smiles> is a steroid saponin that consists of oleandrigenin having a digitoxosyl residue attached at position 3. It is a cardenolide glycoside, a digitoxoside, a steroid ester, a monosaccharide derivative and a steroid saponin.
The molecule <smiles>N[C@H]1CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O</smiles> is the predominant form of mammalian vasopressin (antidiuretic hormone). It is a nonapeptide containing an arginine at residue 8 and two disulfide-linked cysteines at residues of 1 and 6. It has the role of cardiovascular drug. It has the role of hematologic agent. It has the role of mitogen. It is also related to or classified as vasopressin .
The molecule <smiles>C1CN(CC=C1N2C3=CC=CC=C3NC2=O)CCCC(=O)C4=CC=C(C=C4)F</smiles> is an organofluorine compound that is haloperidol in which the hydroxy group has been eliminated with the introduction of a double bond in the piperidine ring, and the 4-chlorophenyl group has been replaced by a benzimidazol-2-on-1-yl group. It is used in the management of chemotherapy-induced nausea and vomiting, and in conjunction with an opioid analgesic such as fentanyl to maintain the patient in a calm state of neuroleptanalgesia with indifference to surroundings but still able to cooperate with the surgeon. It has a role as an antiemetic, a dopaminergic antagonist, a first generation antipsychotic and an anaesthesia adjuvant. It is a member of benzimidazoles, an organofluorine compound and an aromatic ketone.
The molecule <smiles>CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1</smiles> is A 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile that has S-configuration at the chiral centre. It is the active enantiomer of citalopram. It has the role of antidepressant. It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is also related to or classified as 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile .
The molecule <smiles>C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)O</smiles> is a ketone that consists of acetophenone bearing hydroxy and phenyl substituents at the alpha-position. The parent of the class of benzoins. It has a role as an EC 3.1.1.1 (carboxylesterase) inhibitor. It is a member of benzoins and a secondary alpha-hydroxy ketone.
The molecule <smiles>COC1=CC=C2[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3C)[C@H]1O5</smiles> is A morphinane alkaloid with formula C18H19NO3. It is the major metabolite of thebaine. It has the role of opioid analgesic. It has the role of bacterial xenobiotic metabolite.  It is also related to or classified as ether . It is also related to or classified as morphinane alkaloid, organic hydroxy compound, organic heteropentacyclic compound, tertiary amino compound.
The molecule <smiles>Oc1cccc2CCCCc12</smiles> is 1-naphthol hydrogenated at C-5, -6, -7 and -8. It is also related to or classified as tetralins.
The molecule <smiles>CSCCCCCC[C@@H](C(=O)[O-])N(O)O</smiles> is an N,N-dihydroxy-L-polyhomomethioninate that is the conjugate base of N,N-dihydroxy-L-tetrahomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N,N-dihydroxy-L-polyhomomethioninate and a N,N-dihydroxytetrahomomethioninate. It is a conjugate base of a N,N-dihydroxy-L-tetrahomomethionine.
The molecule <smiles>O=C(O)CCCCCCCCCCCCCCCCC(=O)NC(C(=O)O)CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N(C)C(C(=O)NC(C(=O)N)CCOC)CC(C)C)C(C)C)CC1=CC=C(O)C=C1)CCCCN)CC(=O)O</smiles> is eB1002 is a selective NK2R agonist. EB1002 significantly raises the expression levels of mitochondrial biosynthesis-related genes (like PGC-1alpha) in obese mice, indicating that it promotes energy expenditure by boosting mitochondrial activity. EB1002 also increases the insulin sensitivity and improves glycolipid metabolism of the mice. EB1002 is promising for research of obesity and type 2 diabetes. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCCCC)O)O</smiles> is a mannosylinositol phosphorylceramide compound having a tetracosanoyl group amide-linked to a C20 sphinganine base, with hydroxylation at C-2 of the C24 very-long-chain fatty acid. It derives from an Ins-1-P-Cer(d20:0/2-OH-24:0).
The molecule <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(N)=O</smiles> is A glycopeptide that is N-propionyl-L-alanyl-D-alpha-glutamine in which the pro-R hydrogen of the propionyl group has been replaced by the oxygen at position 3 of 2-acetamido-2-deoxy-beta-D-glucopyranose. A peptidoglycan constituent of both Gram-positive and Gram-negative bacteria. It has the role of immunological adjuvant. It is a conjugate acid of N-acetyl-beta-D-muramoyl-L-alanyl-D-isoglutamine(1-). It is also related to or classified as glycopeptide .
The molecule <smiles>O(C[C@H](COP([O-])(=O)OC[C@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)O)O)C(CCCCCCC/C=C\CCCCCCCC)=O</smiles> is 1-oleoyl-sn-glycero-3-phospho-(3'-oleoyl-1'-sn-glycerol)(1-). Its functional parent is oleate. It is also related to or classified as (R,S)-2,2'-lysobisphophatidate(1-) .
The molecule <smiles>[C@H]([C@@H](/C=C/CCCCCCCC/C=C\CCC)O)(NC(CCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO</smiles> is A beta-D-glucosylceramide obtained by formal condensation of the carboxy group of icosanoic acid with the amino group of beta-D-glucosyl-(1<->1')-(4E,14Z)-sphingadienine. It has the role of marine metabolite. Its functional parent is icosanoic acid. Its functional parent is sphinga-4E,14Z-dienine. It is also related to or classified as beta-D-glucosylceramide .
The molecule <smiles>CC1=C(C)C(=O)C(C)=C(C)C1=O</smiles> is A member of the class of 1,4-benzoquinones that is 1,4-benzoquinone in which all four hydrogens are substituted by methyl groups. It is also related to or classified as 1,4-benzoquinones .
The molecule <smiles>C1CC(=O)[C@]23[C@]([C@@H]1O)(O2)C(=O)C(=CC34OC5=CC=CC6=C5C(=CC=C6)O4)Cl</smiles> is an organic molecular entity and a member of naphthalenes. It has a role as an antifungal agent and a fungal metabolite.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@H](O)COP([O-])([O-])=O</smiles> is dianion of sn-3-O-(geranylgeranyl)glycerol 1-phosphate arising from deprotonation of the phosphate OH groups. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>NC(C(O)=O)C(=O)CCC(O)=O</smiles> is A 1,6-dicarboxylic acid compound having an amino substituent at the 2-position and an oxo substituent at the 3-position. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is adipic acid. It is also related to or classified as oxo dicarboxylic acid, amino dicarboxylic acid.
The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CC[C@@H]2C(C)(C)O</smiles> is A hopanoid that is hopane substituted by a hydroxy group at position 22. It has the role of plant metabolite.  It is also related to or classified as tertiary alcohol . It is also related to or classified as hopanoid . It is also related to or classified as pentacyclic triterpenoid.
The molecule <smiles>C1=2C=CC=CC2N=C(C=3N=CN(C13)CC(C)C)N</smiles> is an imidazoquinoline fused [4,5-c] carrying isobutyl and amino substituents at N-1 and C-4 respectively. A prescription medication, it acts as an immune response modifier and is used to treat genital warts, superficial basal cell carcinoma, and actinic keratosis. It has the role of antineoplastic agent. It has the role of interferon inducer. It is also related to or classified as imidazoquinoline.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[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)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC</smiles> is a 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol in which the acyl groups at O-1 and O-2 are both palmitoyl. A synthetic acyl homologue of the beta-glycolipid antigens (beta-GGLs) of Mycoplasma pneumoniae.
The molecule <smiles>CN(C)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1</smiles> is A nitrile that is 1,3-dihydro-2-benzofuran-5-carbonitrile in which one of the hydrogens at position 1 is replaced by a p-fluorophenyl group, while the other is replaced by a 3-(dimethylamino)propyl group. It is also related to or classified as nitrile . It is also related to or classified as organofluorine compound . It is also related to or classified as cyclic ether, 2-benzofurans, tertiary amino compound.
The molecule <smiles>C([C@@H]([C@H]([C@H](C(=O)[O-])O)O)O)O</smiles> is a lyxonate that is the conjugate base of L-lyxonic acid, obtained by the deprotonation of the carboxy group. It has a role as a metabolite. It is a conjugate base of a L-lyxonic acid. It is an enantiomer of a D-lyxonate.
The molecule <smiles>NC(O)=N</smiles> is carbamimidic acid. It is also related to or classified as isourea . It is also related to or classified as one-carbon compound.
The molecule <smiles>Ic1ccc(NC(=O)NC2CCCCC2)cc1</smiles> is A member of the class of phenylureas that is urea in which a hydrogen attached to one nitrogen is replaced by a cyclohexyl group and a hydrogen attached to the other nitrogen is replaced by a p-iodophenyl group.  It is also related to or classified as organoiodine compound . It is also related to or classified as phenylureas.
The molecule <smiles>[H]P([H])([H])([H])[H]</smiles> is A phosphorus hydride consisting of a single pentavalent phosphorus carrying five hydrogens. The parent hydride of the phosphorane class.  It is also related to or classified as phosphoranes . It is also related to or classified as phosphorus hydride, mononuclear parent hydride.
The molecule <smiles>Clc1cc(Cl)c(Cl)c(Cl)c1</smiles> is A tetrachlorobenzene carrying chloro groups at positions 1, 2, 3 and 5. It is also related to or classified as tetrachlorobenzene .
The molecule <smiles>C1CC(=CN([C@@H]1O)[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 doubly-charged nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of (R)-NADHX; major species at pH 7.3. It derives from a NADH(2-). It is a conjugate base of a (R)-NADHX.
The molecule <smiles>[NH3+]C(C([O-])=O)=C(C=CC=O)C([O-])=O</smiles> is A dicarboxylic acid monoanion that is the conjugate base of 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid and the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate. It is also related to or classified as dicarboxylic acid monoanion.