mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=CC(=C(C=C1O)CC(=O)O)NC2=C(C=C(C=C2Cl)O)Cl</smiles> is a monocarboxylic acid that is the 4',5-dihydroxylated metabolite of diclofenac. It has a role as a drug metabolite and a drug allergen. It is a dichlorobenzene, a monocarboxylic acid, a secondary amino compound and a member of phenols. It derives from a diclofenac.
The molecule <smiles>OC(=O)C(\O)=C\C=C</smiles> is A 2-hydroxypenta-2,4-dienoic acid in which the double bond between positions 2 and 3 has Z- (trans-) geometry. It is a conjugate acid of (2Z)-2-hydroxypenta-2,4-dienoate. It is also related to or classified as 2-hydroxypenta-2,4-dienoic acid .
The molecule <smiles>C1(=CC(=C(C(=C1)OC)C(=C(S(CC2=CC=C(C(=C2)NCC(O)=O)OC)(=O)=O)[H])[H])OC)OC</smiles> is A glycine derivative that is glycine in which one of the hydrogens of the amino group is substituted by a 2-methoxy-5-({[2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl group. It is a conjugate acid of [2-methoxy-5-({[2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)anilino]acetate.   It is also related to or classified as sulfone . It is also related to or classified as glycine derivative, monocarboxylic acid, methoxybenzenes, olefinic compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> is A ceramide that is the N-(2-hydroxyeicosanoyl) derivative of eicosasphinganine. It is also related to or classified as C20 dihydroceramide .
The molecule <smiles>C(OC(C(F)(F)F)C(F)(F)F)F</smiles> is an ether compound having fluoromethyl and 1,1,1,3,3,3-hexafluoroisopropyl as the two alkyl groups. It has a role as an inhalation anaesthetic, a platelet aggregation inhibitor and a central nervous system depressant. It is an organofluorine compound and an ether. It derives from a 2-methoxypropane.
The molecule <smiles>C[C@@H]1C[C@@](C(=O)O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@]1(C)O)[O-])([C@@H](C)O)O</smiles> is a pyrrolizine alkaloid that is jacoline in which the tertiary amino function has been oxidised to the corresponding N-oxide. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an organic heterotricyclic compound, a pyrrolizine alkaloid, a triol and a tertiary amine oxide. It derives from a jacoline.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> is A ceramide that is the N-eicosanoyl derivative of eicosasphinganine. It is also related to or classified as C20 dihydroceramide .
The molecule <smiles>CCCCCCCC(=O)N(C)[C@H](CC1=CC=CC=C1)C(=O)N[C@@H]2CCCCNC2=O</smiles> is a lipopeptide that contains N-methylphenylalanine and lysine as the amino acid residues linked to a octanoyl moiety via an amide linkage (the R,R stereoisomer). It is isolated from the deep sea sponge Aaptos ciliata and exhibits antileishmanial and moderate cytotoxicity towards HeLa cells. It has a role as a metabolite, an antileishmanial agent and an antineoplastic agent. It is a member of caprolactams and a lipopeptide. It derives from an octanoic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC</smiles> is A ceramide that is the N-(2-hydroxyhexacosanoyl) derivative of 4-hydroxyeicosasphinganine. It is also related to or classified as C20 phytoceramide .
The molecule <smiles>CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O</smiles> is the 2'-deoxyribonucleoside triphosphate oxoanion that is 5-methyl-dCTP protonated to pH 7.3. It is a conjugate base of a 5-methyl-dCTP.
The molecule <smiles>CC1=CC(=NC=C1)NC2=NC(=CS2)C3=CC(=CC=C3)NC(=O)C</smiles> is N-[3-[2-[(4-methyl-2-pyridinyl)amino]-4-thiazolyl]phenyl]acetamide. It is also related to or classified as anilide . It is also related to or classified as acetamides.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> is A ceramide that is the N-(2-hydroxyhexacosanoyl) derivative of eicosasphinganine. It is also related to or classified as C20 dihydroceramide .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> is A C20 dihydroceramide in which the ceramide N-acyl group is specified as hexacosanoyl. It is also related to or classified as N-(very-long-chain fatty acyl)-sphingoid base . It is also related to or classified as C20 dihydroceramide .
The molecule <smiles>OP=O</smiles> is a phosphorus oxoanion resulting from the removal of a proton from the hydroxy group of phosphinic acid. It is a phosphorus oxoanion and a monovalent inorganic anion. It is a conjugate base of a phosphinic acid.
The molecule <smiles>O1C(C(C(C1([H])[H])([H])[H])([H])[H])([H])[H]</smiles> is oxolane-d8. It has the role of NMR solvent. It is also related to or classified as volatile organic compound, oxolanes, saturated organic heteromonocyclic parent, cyclic ether, deuterated compound.
The molecule <smiles>C1=CC(=CN=C1)C#CC2=CC=C(C=C2)[C@H]3[C@H](N[C@@H]3C#N)CO</smiles> is (2S,3R,4S)-4-(hydroxymethyl)-3-[4-[2-(3-pyridinyl)ethynyl]phenyl]-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC</smiles> is A ceramide that is the N-(2-hydroxytetracosanoyl) derivative of 4-hydroxyeicosasphinganine. It is also related to or classified as C20 phytoceramide .
The molecule <smiles>C(C(C1C(=O)C(=O)C(=O)O1)O)O</smiles> is a tetrahydrofuranone. It has a role as a mouse metabolite. It derives from an ascorbic acid. It is a conjugate acid of a dehydroascorbide(1-).
The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O)CO)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosylmannose consisting of an alpha-D-galactopyranose residue and an alpha-D-mannopyranose residue joined in sequence by a (1->2) glycosidic bond. Its functional parent is alpha-D-galactose. Its functional parent is alpha-D-mannose. It is also related to or classified as glycosylmannose.
The molecule <smiles>COC1=CC(=CC(=C1OC)OC)[C@H]([C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O</smiles> is a member of benzodioxoles, an aromatic ether, a gamma-lactone, a member of benzyl alcohols and a beta-D-glucoside. It derives from a podorhizol.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC</smiles> is A ceramide that is the N-tetracosanoyl derivative of 4-hydroxyeicosasphinganine. It is also related to or classified as N-(very-long-chain fatty acyl)-sphingoid base . It is also related to or classified as C20 phytoceramide .
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[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of beta-D-Gal-(1->4)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol. It is a conjugate base of a beta-D-Gal-(1->4)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol.
The molecule <smiles>C1=COC(=C1)C(=O)NCC(=O)O</smiles> is a glycine derivative that is the carboxamide obtained by the formal condensation of the amino group of glycine with 2-furoic acid. It has a role as a human metabolite. It is a N-acylglycine and a member of furans. It derives from a 2-furoic acid. It is a conjugate acid of a N-(2-furoyl)glycinate.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> is A ceramide that is the N-(2-hydroxytetracosanoyl) derivative of eicosasphinganine. It is also related to or classified as C20 dihydroceramide .
The molecule <smiles>COC1=CC=C(C=C1)/C=C(/C(=C/C2=CC=C(C=C2)OS(=O)(=O)O)/[N+]#[C-])\\[N+]#[C-]</smiles> is an aryl sulfate that is phenyl hydrogen sulfate substituted by a (1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dien-1-yl group at position 4. An Aspergillus metabolite isolated from Aspergillus and Aspergillus fumigatus. It has a role as an Aspergillus metabolite. It is an aryl sulfate, an aromatic ether and an isocyanide.
The molecule <smiles>CCCCC=O</smiles> is a saturated fatty aldehyde composed from five carbons in a straight chain. It has a role as a plant metabolite.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> is A ceramide that is the N-tetracosanoyl derivative of eicosasphinganine. It is also related to or classified as Cer(d44:0) . It is also related to or classified as N-(very-long-chain fatty acyl)-sphingoid base . It is also related to or classified as C20 dihydroceramide .
The molecule <smiles>C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)[C@@H]4C[C@@H](C=C4)CO</smiles> is a 2,6-diaminopurine that is (1S)-cyclopent-2-en-1-ylmethanol in which the pro-R hydrogen at the 4-position is substituted by a 2-amino-6-(cyclopropylamino)-9H-purin-9-yl group. A nucleoside analogue reverse transcriptase inhibitor (NRTI) with antiretroviral activity against HIV, it is used (particularly as the sulfate) with other antiretrovirals in combination therapy of HIV infection. It has a role as a HIV-1 reverse transcriptase inhibitor, an antiviral drug and a drug allergen.
The molecule <smiles>Cc1cc(C)c2ccccc2c1</smiles> is A dimethylnaphthalene carrying methyl groups at positions 1 and 3. It is also related to or classified as dimethylnaphthalene.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC</smiles> is A ceramide that is the N-(2-hydroxydocosanoyl) derivative of 4-hydroxyeicosasphinganine. It is also related to or classified as C20 phytoceramide .
The molecule <smiles>CC1=C(C(=O)C(=C(C1=O)O)OC)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C</smiles> is a polyprenylbenzoquinone that is fumigatin which is substituted by an all-trans-decaprenyl group at position 6. It has a role as a human metabolite. It is a polyprenylbenzoquinone and a member of monohydroxy-1,4-benzoquinones.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@H](C)CO</smiles> is N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC</smiles> is A ceramide that is the N-docosanoyl derivative of 4-hydroxyeicosasphinganine. It is also related to or classified as C20 phytoceramide .
The molecule <smiles>CCCCCC(C(=O)O)N</smiles> is an alpha-amino acid that is heptanoic acid in which one of the hydrogens at position 2 is replaced by an amino group. It is a tautomer of a 2-aminoheptanoic acid zwitterion.
The molecule <smiles>CCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 20 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> is A ceramide that is the N-docosanoyl derivative of eicosasphinganine. It is also related to or classified as C20 dihydroceramide .
The molecule <smiles>C1=CC(=CC=C1CC(=O)O[C@H](C2=CC=C(C=C2)[N+](=O)[O-])[C@@H](COCC(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)C(Cl)Cl)NC(=O)C(F)(F)F</smiles> is a carboxylic ester derivative of chloroamphenicol incorporating an L-lysino group linked via a 2-oxoethyl group to the oxygen at C-3. It is a C-nitro compound, an organochlorine compound, a carboxylic ester, a trifluoroacetamide and a secondary carboxamide. It contains a N(2)-L-lysino group. It derives from a chloramphenicol.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@@H](C)CO</smiles> is N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> is A ceramide that is the N-2-hydroxydocosanoyl derivative of eicosasphinganine. It is also related to or classified as secondary carboxamide . It is also related to or classified as C20 dihydroceramide .
The molecule <smiles>[67Zn]</smiles> is the stable isotope of zinc with relative atomic mass 66.927131, 4.10 atom percent natural abundance and nuclear spin 5/2.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(=O)(OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)OP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A diadenosyl triphosphate having the two 5'-adenosyl residues attached at the P(1)- and P(2)-positions. It is also related to or classified as diadenosyl triphosphate.
The molecule <smiles>CC[C@@H](O)[C@H](C)C(=O)SCCNC(C)=O</smiles> is A thioester formed by condensation of (2S,3R)-3-hydroxy-2-methylpentanoic acid with N-(2-sulfanylethyl)acetamide. It is also related to or classified as thioester . It is also related to or classified as diketide.
The molecule <smiles>CC(=O)[NH2+][C@@H](CCC(=O)[O-])C(=O)[O-]</smiles> is an N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups and protonation of the amide nitrogen of N-acetyl-L-glutamic acid. It derives from a L-glutamate(1-). It is a conjugate base of a N-acetyl-L-glutamic acid. It is a conjugate acid of a N-acetyl-L-glutamate(2-).
The molecule <smiles>CC(OC1=NC(F)=C(Cl)C(N)=C1Cl)C(O)=O</smiles> is A member of the class of aminopyridines that is pyridine substituted by 1-carboxyethoxy, chloro, amino, chloro, and fluoro groups at positions 2, 3, 4, 5, and 6, respectively. Its functional parent is fluroxypyr.   It is also related to or classified as organofluorine compound . It is also related to or classified as monocarboxylic acid, aromatic ether, aminopyridine, chloropyridine.
The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@H](N([C@H]3C#N)C(=O)CN4CCOCC4)CO</smiles> is (2R,3R,4S)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-1-[2-(4-morpholinyl)-1-oxoethyl]-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CN[C@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl.Cl</smiles> is a hydrochloride resulting from the reaction of equimolar amounts of sertraline and hydrogen chloride. A selective serotonin-reuptake inhibitor (SSRI), it is administered orally as an antidepressant for the treatment of depression, obsessive-compulsive disorder, panic disorder and post-traumatic stress disorder. It has a role as a serotonin uptake inhibitor and an antidepressant. It contains a sertraline(1+).
The molecule <smiles>N.N.Cl[Pt+2]Cl</smiles> is ammonia dichloroplatinum(2+). It is also related to or classified as transition element molecular entity, inorganic chloride.
The molecule <smiles>CN1CCC2=CC3=C(C(=C2[C@@H]1[C@@H]4C5=C(C(O4)O)C(=C(C=C5)OC)OC)OC)OCO3</smiles> is a lactol that is (-)-noscapine [which is also known as (-)-alpha-narcotine] in which the carbonyl group of the lactone moiety has been reduced to give the corresponding lactol. It is the biosynthetic precursor of (-)-noscapine. It is a benzylisoquinoline alkaloid, a cyclic acetal, a lactol, a tertiary amino compound, an organic heterotricyclic compound, an organic heterobicyclic compound, an aromatic ether and a member of 2-benzofurans.
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@H](C)CO</smiles> is N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1(=C(NC(=O)NC1=O)N)N</smiles> is an aminouracil in which the ring hydrogens at positions 5 and 6 on uracil have been replaced by amino groups. It is a pyrimidone, an aminouracil and a diamine.
The molecule <smiles>[H][C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(O)=O)=C(COC(C)=O)CS[C@]12[H]</smiles> is A semisynthetic, first-generation cephalosporin antibiotic with acetoxymethyl and (2-thienylacetyl)nitrilo moieties at positions 3 and 7, respectively, of the core structure. Administered parenterally during surgery and to treat a wide spectrum of blood infections. It has the role of antimicrobial agent. It has the role of antibacterial drug. It is a conjugate acid of cefalotin(1-). It is also related to or classified as cephalosporin .  It is also related to or classified as carboxylic acid . It is also related to or classified as thiophenes, azabicycloalkene, semisynthetic derivative, beta-lactam antibiotic allergen.
The molecule <smiles>CN1C=CNC1=S=O</smiles> is the S-oxide of methimazole. It is a sulfone and a member of 1,3-dihydroimidazole-2-thiones. It derives from a methimazole.
The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=S)(O1)O</smiles> is a nucleoside 3',5'-cyclic phosphorothioate having guanine as the nucleobase (the Sp-stereoisomer). It is a nucleoside 3',5'-cyclic phosphorothioate and a member of purines. It derives from a 3',5'-cyclic GMP.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(CO)O)O</smiles> is a 1-acyl-sn-glycero-3-phosphoglycerol in which the acyl group is specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a 1-oleoyl-sn-glycero-3-phosphoglycerol(1-).
The molecule <smiles>O(P(OCC[N+](C)(C)C)(=O)[O-])C[C@@H]([C@@H](CCCCCCCCCCC(CC)C)O)NC(CCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A sphingomyelin obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of 14-methylhexadecasphinganine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is docosanoic acid. It is also related to or classified as sphingomyelin .
The molecule <smiles>C[C@@H](CO)[NH3+]</smiles> is an ammonium ion resulting from the protonation of the amino group of (S)-2-aminopropan-1-ol. The major species at pH 7.3 according to Marvin ver. 6.2.0. It is a conjugate acid of a (S)-2-aminopropan-1-ol.
The molecule <smiles>NC(=[NH2+])NCCC[C@H](N1CCC1=O)C([O-])=O</smiles> is zwitterionic form of deoxyamidinoproclavaminic acid. It is also related to or classified as zwitterion .
The molecule <smiles>C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)C5=CC=C(C=C5)O</smiles> is a flavanone glycoside that is (2S)-flavanone substituted by hydroxy groups at positions 5 and 4', and a (6''-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranosyloxy residue at position 7. It has a role as a metabolite. It is a beta-D-glucoside, a flavanone glycoside, a monosaccharide derivative, a gallate ester, a dihydroxyflavanone and a member of 4'-hydroxyflavanones.
The molecule <smiles>CC[C@H](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 (2S)-2-methylacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2S)-2-methylbutanoic acid. It has a role as a mouse metabolite. It is a 2-methylbutanoyl-CoA and a (2S)-2-methylacyl-CoA. It derives from a (S)-2-methylbutyric acid. It is a conjugate acid of a (S)-2-methylbutanoyl-CoA(4-).
The molecule <smiles>C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4CC4)[C@@H](C)CO</smiles> is N-[(2R,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O(C(C([H])([H])[H])([H])[H])[H]</smiles> is ethanol-d6. It has the role of NMR solvent. It is also related to or classified as volatile organic compound, ethanols, alkyl alcohol, deuterated compound.
The molecule <smiles>C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of NMNH; major species at pH 7.3. It derives from a NMN(+). It is a conjugate base of a NMNH.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CNC)[C@H](C)CO</smiles> is N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@@H](C)CO</smiles> is N-[(2S,3R)-2-[[[(4-fluoroanilino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(CC(=O)O)C=O</smiles> is an aldehydic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 4-oxobutanoate.
The molecule <smiles>C([C@@H]([C@@H]([C@@H](C(=O)CO)O)O)O)O</smiles> is the L-enantiomer of psicose. It has a role as an antiviral agent. It is an enantiomer of a D-psicose.
The molecule <smiles>C(C(C(=O)[O-])[S-])C(=O)[O-].[Au+]</smiles> is a C4-dicarboxylate which is a dianion obtained by the deprotonation of the two carboxy OH groups of aurothiomalic acid. It is a conjugate base of an aurothiomalic acid.
The molecule <smiles>C[N+](C)(C)CCO.C1=CC(=C(C=C1Cl)Cl)OCC(=O)[O-]</smiles> is a quaternary ammonium salt resulting from the reaction of 2,4-D with choline. It is a post-emergence herbicide used for selective control of broadleaf weeds. It has a role as a phenoxy herbicide, a synthetic auxin and an agrochemical. It contains a (2,4-dichlorophenoxy)acetate.
The molecule <smiles>CC[C@@H](CO)[C@@H]1[C@]([C@H]2[C@@H](C[C@@](C[C@@H]2C(=O)[C@@]1(C)O)(C)O)C)(C)C(=O)/C=C\\O</smiles> is an octahydronaphthalene that is 2,4,5,7-tetramethyloctahydronaphthalen-1(2H)-one which is substituted by hydroxy groups at positions 2 and 7, a (2R)-1-hydroxybutan-2-yl group at position 3, and a (2Z)-3-hydroxyprop-2-enoyl group at position 4 (the 2S,3R,4R,4aS,5R,7R,8aS stereoisomer). Isolated from the endophytic fungus Stemphylium botryosum, it is the causal agent of leaf spot and foliage blight disease in tomatoes. Its phytotoxcity is at least 200 times greater than that of stemphyloxin II. It shows high affinity for Fe(3+) (but not Fe(2+)) ions. It has a role as a fungal metabolite, a phytotoxin and an iron chelator. It is a member of octahydronaphthalenes, a cyclic ketone, a primary alcohol, a tertiary alcohol, an enol, an alpha-hydroxy ketone, a 3-oxo aldehyde and a tetrol.
The molecule <smiles>CCCCCC(=O)CC(=O)O</smiles> is a derivative of octanoic acid carrying a beta-oxo group; a possible metabolite of 2-octynoic acid. It derives from an octanoic acid.
The molecule <smiles>OC(=O)c1c(Cl)cccc1Cl</smiles> is A chlorobenzoic acid carrying two chloro groups at positions 2 and 6 respectively. It has the role of bacterial xenobiotic metabolite. Its functional parent is benzoic acid. It is a conjugate acid of 2,6-dichlorobenzoate.  It is also related to or classified as dichlorobenzene . It is also related to or classified as chlorobenzoic acid.