mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCC(CCCCCCCCCCCC(=O)[O-])O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a monocarboxylic acid anion that is the conjugate base of 13-(beta-D-glucosyloxy)docosanoic acid, arising from deprotonation of the carboxy group. It derives from a behenate. It is a conjugate base of a 13-(beta-D-glucosyloxy)docosanoic acid.
The molecule <smiles>C(CCCO)CC(/C=C/C=C\C/C=C\C/C=C\CCCC([O-])=O)O</smiles> is 15,20-DHETE(1-). Its functional parent is (5Z,8Z,11Z,13E)-15-HETE(1-). It is also related to or classified as dihydroxyicosatetraenoate .
The molecule <smiles>CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C(O)=O)c3O)c(Cl)c2</smiles> is A peptide antibiotic that is vancomycin lacking the disaccharide moiety. It has the role of metabolite. It is a conjugate acid of vancomycin aglycone(1-). It is also related to or classified as heterodetic cyclic peptide, peptide antibiotic, polyphenol, cyclic ether.
The molecule <smiles>CC[C@H](C)[C@H](N)C(N)=O</smiles> is an amino acid amide that is L-isoleucine in which the carboxy OH group is replaced by NH2. It is also related to or classified as amino acid amide, L-isoleucine derivative.
The molecule <smiles>C=12C(=NC=NC1N)NC(N2)=O</smiles> is an oxopurine that is adenine bearing a single oxo substituent at position 8. It has the role of human metabolite. Its functional parent is adenine. It is also related to or classified as 6-aminopurines . It is also related to or classified as oxopurine, nucleobase analogue.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCCCC</smiles> is a beta-diketone that is tritriacontane with oxo groups at positions 16 and 18. It derives from a hydride of a tritriacontane.
The molecule <smiles>C1=C2C3=C(C(=C(C=C3OC2=C(C(=C1Cl)O)Cl)Cl)Cl)Cl</smiles> is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by a hydroxy group at position 3 and chloro groups at positions 2, 4, 7, 8 and 9 respectively. It is a member of dibenzofurans, an organochlorine compound and a member of phenols. It derives from a hydride of a dibenzofuran.
The molecule <smiles>B1(O[B-]2(OB(O[B-](O1)(O2)O)O)O)O.O.O.O.O.O.O.O.O.[Na+].[Na+]</smiles> is a hydrate that is the octahydrate form of disodium tetraborate. It is a hydrate and a mineral. It contains a disodium tetraborate.
The molecule <smiles>CC(=O)N[C@@H](CS)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A pseudodisaccharide, 1D-myo-inosityl-alpha-D-glucopyranoside, in which the hydroxy group at the 2-position of the glucose moiety is replaced by an (N-acetyl-L-cysteinyl)amido group. It has the role of cofactor. It has the role of reducing agent. It has the role of bacterial metabolite. Its functional parent is myo-inositol.  It is also related to or classified as thiol . It is also related to or classified as 2-deoxy-alpha-D-glucoside . It is also related to or classified as mycothiols.
The molecule <smiles>CN(C(=O)N)N=O</smiles> is a member of the class of N-nitrosoureas that is urea in which one of the nitrogens is substituted by methyl and nitroso groups. It has a role as a carcinogenic agent, a mutagen, a teratogenic agent and an alkylating agent.
The molecule <smiles>CC(C)/C=C/C1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=C(C=C(C=C3)O)O)CC=C(C)C)OC</smiles> is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 2', and 4', a methoxy group at position 7, a prenyl group at position 3 and a (1E)-3-methylbut-1-enyl group at position 6. Isolated from Artocarpus heterophyllus and Artocarpus integrifolia, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a monomethoxyflavone and a trihydroxyflavone.
The molecule <smiles>OCC(O)CCl</smiles> is A chloropropane-1,2-diol that is propane-1,2-diol substituted by a chloro group at position 3. It is also related to or classified as chloropropane-1,2-diol.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)N=N2)[C@@H](C)CO</smiles> is 1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](C1=CC=CC=C1)[NH3+]</smiles> is an ammonium ion resulting from the protonation of the amino group of (R)-1-phenylethanamine; major microspecies at pH 7.3. It is a conjugate acid of a (1R)-1-phenylethanamine. It is an enantiomer of a (1S)-1-phenylethanaminium.
The molecule <smiles>S(OC(CCC)C(O)=O)(O)(=O)=O</smiles> is 2-(sulfooxy)pentanoic acid. It is also related to or classified as alkyl sulfate, fatty acid derivative.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)O</smiles> is a hexadecatrienoic acid having Z double bonds at positions 7, 10 and 13. It is a hexadecatrienoic acid and an omega-3 fatty acid. It is a conjugate acid of a (7Z,10Z,13Z)-hexadecatrienoate.
The molecule <smiles>[Li+].[Li+].C1=C(C=C2C3=C1C(=C(C=C3C(=O)N(C2=O)NC(=O)NN)S(=O)(=O)[O-])N)S(=O)(=O)[O-]</smiles> is an organic dilithium salt having 6-amino-2-[(hydrazinocarbonyl)amino]-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5,8-disulfonate as the counterion. It has a role as a fluorochrome. It contains a lucifer yellow carbohydrazide dye(2-).
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-])OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is the dianion resulting from the removal of two protons from the diphosphate group of N-acetyl-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol. It is a conjugate base of a N-acetyl-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol.
The molecule <smiles>[H]C(=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O</smiles> is DY-650. It has the role of fluorochrome. It is also related to or classified as oxonium betaine.
The molecule <smiles>CC[C@@H](CO)NCCN[C@@H](CC)CO</smiles> is an ethylenediamine derivative that is ethane-1,2-diamine in which one hydrogen attached to each of the nitrogens is sutstituted by a 1-hydroxybutan-2-yl group (S,S-configuration). It is a bacteriostatic antimycobacterial drug, effective against Mycobacterium tuberculosis and some other mycobacteria. It is used (as the dihydrochloride salt) in combination with other antituberculous drugs in the treatment of pulmonary and extrapulmonary tuberculosis; resistant strains of M. tuberculosis are readily produced if ethambutol is used alone. It has the role of antitubercular agent. It has the role of xenobiotic. It has the role of environmental contaminant. It is also related to or classified as ethanolamines, ethylenediamine derivative.
The molecule <smiles>CCC(C)C(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)[O-]</smiles> is a beta-bitter acid(1-) that is the conjugate base of adlupulone, obtained by deprotonation of one of the enolic hydroxy groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an adlupulone.
The molecule <smiles>C(C(=O)[C@@H]([C@H]([C@@H](C(=O)[O-])O)O)O)O</smiles> is a ketogluconate that is the conjugate base of 5-dehydro-L-gluconic acid, obtained by deprotonation of the carboxy group. Major microspecies at pH 7.3 It is a ketogluconate and a monocarboxylic acid anion. It is a conjugate base of a 5-dehydro-L-gluconic acid.
The molecule <smiles>C(CC(C(=O)O)N)C#N</smiles> is an alpha-amino acid that is 2-aminobutanoic acid substituted at position 4 by a cyano group. It is a non-proteinogenic alpha-amino acid and an aliphatic nitrile. It derives from a butyric acid.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)OCC(C)C)N=N2)[C@@H](C)CO</smiles> is N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid 2-methylpropyl ester. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CC(CBr)(C#N)Br)C#N</smiles> is an organobromine compound that consists of pentanedinitrile bearing bromo and bromomethyl substituents at position 2. It has a role as an allergen and a sensitiser. It is an organobromine compound and an aliphatic nitrile.
The molecule <smiles>CC(=CCCC(C)(C=C)OC(=O)C)C</smiles> is a monoterpenoid that is the acetate ester of linalool. It forms a principal component of the essential oils from bergamot and lavender. It is an acetate ester and a monoterpenoid. It derives from a linalool.
The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is a myricetin O-glucoside that is myricetin with a beta-D-glucosyl residue attached at position 3. It has a role as a plant metabolite. It is a myricetin O-glucoside, a beta-D-glucoside, a monosaccharide derivative and a pentahydroxyflavone. It derives from a beta-D-glucose. It is a conjugate acid of a myricetin 3-O-beta-D-glucopyranoside(1-).
The molecule <smiles>C(CCC(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)[O-])OO)CC</smiles> is A HPETE anion that is the conjugate base of 15-HPETE arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It has the role of human xenobiotic metabolite. It is also related to or classified as HPETE anion.
The molecule <smiles>C[C@H]1[C@H](OC(=O)N1C(=O)NCC2=CN=CC3=CC=CC=C32)C4=CC(=CC=C4)C(F)(F)F</smiles> is a member of the class of oxazolidinones that is oxazolidin-2-one substituted at positions 3, 4 and 5 by 3-(isoquinolin-4-ylmethyl)carbamoyl, methyl and 3-(trifluoromethyl)phenyl groups respectively. An inhibitor of teichoic acid biosynthesis. It has a role as a teichoic acid biosynthesis inhibitor. It is a member of (trifluoromethyl)benzenes, a carbamate ester, a dicarboximide, a member of isoquinolines, an oxazolidinone and a N-acylurea. It derives from an oxazolidin-2-one.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=N3</smiles> is 2-methoxy-N-[(4R,7R,8S)-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]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCC(=O)OCCC(C)C</smiles> is a fatty acid ester obtained by the formal condensation of isoamylol with caprylic acid. It has a role as a metabolite. It derives from an isoamylol and an octanoic acid.
The molecule <smiles>C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=C(C=C(C=C4)O)C5=C6C(=C7C8=C(N2C7=C53)C=CC(=C8O)O)C(=O)NC6=O)NC)OC</smiles> is a indolocarbazole alkaloid that is staurosporine substituted by hydroxy groups at positions 3, 8 and 9 and an oxo group at position 7. Isolated from Cystodytes solitus, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is an indolocarbazole, an indolocarbazole alkaloid, an organic heterooctacyclic compound and a polyphenol. It derives from a staurosporine.
The molecule <smiles>C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OS(=O)(=O)O</smiles> is a monoterpene glycoside with formula C23H28O14S, originally isolated from the roots of Paeonia lactiflora. It has a role as a plant metabolite. It is a beta-D-glucoside, a benzoate ester, a bridged compound, a cyclic acetal and a monoterpene glycoside. It derives from a paeoniflorin.
The molecule <smiles>CCN(C[C@@H]1[C@H]([C@H](N1CC2CC2)CO)C3=CC=C(C=C3)C4=CCCCC4)C(=O)C</smiles> is N-[[(2S,3R,4S)-3-[4-(1-cyclohexenyl)phenyl]-1-(cyclopropylmethyl)-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-ethylacetamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=CC=C3C)N=N2)[C@@H](C)CO</smiles> is (8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(2-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C([C@@]1([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)O</smiles> is the beta anomer of D-fructofuranuronic acid. It derives from a beta-D-fructofuranose. It is a conjugate acid of a beta-D-fructuronate.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC=CC=C3)[C@H](C)CO</smiles> is 1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-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]1CC[C@H]2[C@H]([C@@H]1O)C=C([C@H]\\3[C@@]2(C(=O)O[C@@H](CCC/C=C(/[C@@H]([C@H](/C=C/C=C3)C)O)\\C(=O)O)C)C)C</smiles> is a 16-membered macrolide which exhibits strong and specific antimicrobial activities against rapid-growing Mycobacteria including drug-resistant strains. It is isolated from the culture broth of Nocardia sp.MK703-102F1 It has a role as a metabolite, an antimicrobial agent and an antitubercular agent. It is a macrolide, a monocarboxylic acid and a secondary alcohol.
The molecule <smiles>C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)N</smiles> is a tetrapeptide composed of two L-alanine units linked to two L-aspartic acid units by peptide linkages. It has a role as a metabolite. It derives from a L-alanine and a L-aspartic acid.
The molecule <smiles>CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)C5=COC=C5)C)C</smiles> is a tetracyclic triterpenoid that is 4,4,8-trimethylandrosta-1,14-diene substituted by an oxo group at position 3, an acetoxy group at position 7 and a furan-3-yl group at position 17. Isolated from Azadirachta indica, it exhibits antiplasmodial and antineoplastic activities. It has a role as an antineoplastic agent, an antiplasmodial drug and a plant metabolite. It is an acetate ester, a cyclic terpene ketone, a member of furans, a limonoid and a tetracyclic triterpenoid.
The molecule <smiles>C#C[C@H]([C@@H](C(=O)[O-])[NH3+])O</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy group to the amino group of L-beta-ethynylserine. The major species at pH 7.3. It has a role as an antibacterial agent and an antimetabolite. It is a tautomer of a L-beta-ethynylserine.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCO</smiles> is a long-chain primary fatty alcohol that is docosane substituted by a hydroxy group at position 1. It has a role as an antiviral agent. It is a long-chain primary fatty alcohol and a fatty alcohol 22:0. It derives from a hydride of a docosane.
The molecule <smiles>CC(=O)N[C@@H](CSSC[C@H](NC(C)=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is the disulfide resulting from oxidative coupling of the thiol groups of two molecules of mycothiol. Its functional parent is mycothiol. It is also related to or classified as organic disulfide .
The molecule <smiles>CC1=CC(=O)C2=C(C=C3C(=C2O1)C(=O)C4=C(C3=O)C=C(C=C4O)O)O</smiles> is a naphthochromene that is 4H-naphtho[2,3-h]chromene-4,7,12-trione substituted by hydroxy groups at positions 5, 9 and 11 and a methyl group at position 2. It is isolated from fungal strains Phoma and Penicillium and acts as an inhibitor of the enzyme topoisomerase I. It has a role as an antimicrobial agent, an antineoplastic agent, an antiviral agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a Penicillium metabolite. It is a naphthochromene, a member of phenols and a member of p-quinones.
The molecule <smiles>CC[C@]12CCC[NH+]3[C@H]1[C@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of (+)-vincadifformine. The major species at pH 7.3. It is a conjugate acid of a (+)-vincadifformine. It is an enantiomer of a (-)-vincadifformine(1+).
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)N=N2)[C@H](C)CO</smiles> is 4-fluoro-N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCC/C=C/C(=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 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,12Z,15Z,18Z,21Z,24Z,27Z)-triacontaheptaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,12Z,15Z,18Z,21Z,24Z,27Z)-triacontaheptaenoyl-CoA.
The molecule <smiles>CC1=NCCO1</smiles> is a 5-membered heterocyclic compound, which is substituted in the 2-position with a methyl group and which is often used as a monomer in polymerisation reactions.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=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 that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxo-octacosanoic acid (3-oxomontanoic acid). It is a 3-oxo-fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a 3-oxo-octacosanoyl-CoA(4-).
The molecule <smiles>C(/C=C\\C=C(\\C(=O)O)/[O-])C(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 2-hydroxyhepta-2,4-diene-1,7-dioic acid; major species at pH 7.3. It is a conjugate base of a (2Z,4Z)-2-hydroxyhepta-2,4-dienedioic acid. It is a tautomer of a (4Z)-2-oxohept-4-enedioate.
The molecule <smiles>CCCNC(=O)NC[C@H]1[C@H]([C@H](N1C(=O)C)CO)C2=CC=C(C=C2)C3=CCCCC3</smiles> is 1-[[(2R,3R,4S)-1-acetyl-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-3-propylurea. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)O</smiles> is a beta-D-glucoside having a beta-D-apiosyl residue at the 2-position and a 5,4'-dihydroxyflavon-7-yl moiety at the anomeric position. It has a role as an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and a plant metabolite. It is a beta-D-glucoside, a dihydroxyflavone and a glycosyloxyflavone. It derives from an apigenin. It is a conjugate acid of an apiin(1-).
The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(O1)[O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of c-GMP-AMP; major species at pH 7.3. It is a conjugate base of a c-GMP-AMP.
The molecule <smiles>C1=CC(=CC=C1N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C(=O)O)S(=O)(=O)O</smiles> is a pyrazoles which is pyrazole-3-carboxylic acid substituted by an oxo group at position 5, a 4-sulfophenyl group at position 1 and (4-sulfophenyl)diazenyl group at position 4. It is an azo compound, a member of pyrazoles, a monocarboxylic acid and an arenesulfonic acid. It is a conjugate acid of a tartrazine(3-).
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(1-methyl-4-imidazolyl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN1C(=O)C=CNC1=O</smiles> is a pyrimidone that is uracil with a methyl group at position 3. It has a role as a metabolite. It is a pyrimidone and a nucleobase analogue. It derives from a uracil.
The molecule <smiles>O(C[C@H](O)COC(CCCCCCC/C=C\CCCCCCCC)=O)P(OCC[N+](C)(C)C)(=O)[O-]</smiles> is an oleoyl-sn-glycero-3-phosphocholine in which the acyl group at position 1 is (9Z)-octadecenoyl (oleoyl) and the hydroxy group at position 2 is unsubstituted. It is also related to or classified as lysophosphatidylcholine (18:1/0:0) . It is also related to or classified as oleoyl-sn-glycero-3-phosphocholine . It is also related to or classified as 1-O-acyl-sn-glycero-3-phosphocholine .
The molecule <smiles>C1C2(CN1C(=O)C3=CC(=CC=C3)F)[C@H]([C@@H](N2CC4=CC=CC=N4)CO)C5=CC=CC=C5</smiles> is (3-fluorophenyl)-[(2R,3S)-2-(hydroxymethyl)-3-phenyl-1-(2-pyridinylmethyl)-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)N4CCCCC4)[C@H](C)CO</smiles> is 1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[4-(1-piperidinyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O[Fe]=O.O[Fe]=O.[Ni]</smiles> is a mixed metal oxide with formula Fe2NiO4. It is a mixed metal oxide, an iron coordination entity and a nickel coordination entity. It contains an iron(3+).
The molecule <smiles>C[C@H](/C=C/C(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C</smiles> is a sterol ester that is ergosta-5,7,22,24(28)-tetraen-3beta-ol in which the hydroxyl hydrogen is substituted by an acetyl group. It derives from a hydride of a 5alpha-ergostane.
The molecule <smiles>C[C@H]1[C@H]2C=C([C@H]3[C@]2(C=C1C)[C@@]4(CO4)C(=O)OC3)C(=O)O</smiles> is a sesquiterpene lactone that is isolated from several Streptomyces species and exhibits antibiotic activity. It has a role as an antimicrobial agent, an EC 1.2.1.12 [glyceraldehyde-3-phosphate dehydrogenase (phosphorylating)] inhibitor and a bacterial metabolite. It is a sesquiterpene lactone, an alpha,beta-unsaturated monocarboxylic acid, a spiro-epoxide and an organic heterotricyclic compound. It is a conjugate acid of a pentalenolactone(1-).
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C3=NC=CS3</smiles> is an indole phytoalexin that is indole substituted at position 3 by a 1,3-thiazol-2-yl group. It has a role as a metabolite. It is an indole phytoalexin and a member of 1,3-thiazoles.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5=CC(=C(C=C5)Cl)Cl</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3S,9S,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of 7-methyloctanoyl-CoA. Major species at pH 7.3. It is a conjugate base of a 7-methyloctanoyl-CoA.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC(C)C)[C@H](C)CO</smiles> is N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid propan-2-yl ester. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.