The molecule <smiles>[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino trisaccharide that consists of N-acetyl-alpha-D-galactosamine having a beta-D-galactosyl residue attached at the 3-position and a beta-N-acetylneuraminosyl residue attached at the 6-position. It has the role of epitope . It is also related to or classified as galactosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>C(CC[NH2+]CCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)[O-])[NH3+])C[NH3+]</smiles> is dication of glutathionylspermidine arising from deprotonation of the terminal carboxy group and protonation of the primary and secondary amino groups; major species at pH 7.3. It is a peptide cation and an ammonium ion derivative. It is a conjugate acid of a glutathionylspermidine.


The molecule <smiles>Nc1ccc(F)c(c1)[N+]([O-])=O</smiles> <smiles>Nc1ccc(F)c(c1)[N+]([O-])=O</smiles> is 4-fluoro-3-nitroaniline.  It is also related to or classified as organofluorine compound  . It is also related to or classified as nitroaniline .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC</smiles> is A ceramide that is the N-eicosanoyl derivative of 4-hydroxyeicosasphinganine. It is also related to or classified as C20 phytoceramide  .


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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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 .


The molecule <smiles>CCCCC[C@H]1[C@@H](O1)/C=C/[C@H](C/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is an hepoxilin anion that is the conjugate base of 11(S)-hydroxy-14(S),15(S)-hepoxilin A3, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It is a conjugate base of an 11(S)-hydroxy-14(S),15(S)-hepoxilin A3.


The molecule <smiles>C(C([C@@H](C(=O)[O-])[NH3+])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 amino group of 3-hydroxy-L-glutamic acid. It derives from a L-glutamate(1-). It is a conjugate base of a 3-hydroxy-L-glutamic acid. It is a conjugate acid of a 3-hydroxy-L-glutamate(2-).


The molecule <smiles>[H][C@@]12CCC(C)=C[C@@]1([H])c1c(O)c(C([O-])=O)c(CCCCC)cc1OC2(C)C</smiles> <smiles>[H][C@@]12CCC(C)=C[C@@]1([H])c1c(O)c(C([O-])=O)c(CCCCC)cc1OC2(C)C</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of Delta(9)-tetrahydrocannabinolic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N7CCC[C@H]7C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N8CCC[C@H]8C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)O)N)O</smiles> is a polypeptide of 23 residues, with the sequence Thr-Tyr-Ala-Asp-Phe-Leu-Arg-Ala-Tyr-Gln-Ser-Trp-Asn-Thr-Phe-Val-Asn-Pro-Asp-Arg-Pro-Asn-Leu. A peptide pheromone released by Schizosaccharomyces pombe cells of the cellular mating type Plus. It is a polypeptide, a peptide hormone and a biomacromolecule.


The molecule <smiles>CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)OC(=O)C</smiles> is a tetracyclic diterpenoid isolated from plant species of the genus Taxus. It has a role as a plant metabolite. It is a tetracyclic diterpenoid, an acetate ester and a benzoate ester. It derives from a hydride of a taxane.


The molecule <smiles>C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@H]([C@H](O2)CO)NC(=O)C3=CN=CC=C3</smiles> <smiles>C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@H]([C@H](O2)CO)NC(=O)C3=CN=CC=C3</smiles> is N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]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>CCCCCc1cc(O)c(C\C=C(/C)CCC=C(C)C)c(O)c1C([O-])=O</smiles> <smiles>CCCCCc1cc(O)c(C\C=C(/C)CCC=C(C)C)c(O)c1C([O-])=O</smiles> is A dihydroxybenzoate that is the conjugate base of cannabigerolic acid, obtained by deprotonation of the carboxy group. Its functional parent is olivetolate . It is also related to or classified as dihydroxybenzoate  .


The molecule <smiles>CC1=C(SC=C1)C(=CCC[NH+]2CCC[C@H](C2)C(=O)O)C3=C(C=CS3)C</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of tiagabine. It is a conjugate acid of a tiagabine.


The molecule <smiles>COc1ccc(cc1[N+]([O-])=O)N1CCOC1=O</smiles> <smiles>COc1ccc(cc1[N+]([O-])=O)N1CCOC1=O</smiles> is 3-(4-methoxy-3-nitrophenyl)-1,3-oxazolidin-2-one.  It is also related to or classified as 2-nitroanisoles  . It is also related to or classified as oxazolidines .


The molecule <smiles>CCCCCc1cc(O)c(C\C=C(\C)CCC=C(C)C)c(O)c1C([O-])=O</smiles> <smiles>CCCCCc1cc(O)c(C\C=C(\C)CCC=C(C)C)c(O)c1C([O-])=O</smiles> is A dihydroxybenzoate that is the conjugate base of cannabinerolic acid, obtained by deprotonation of the carboxy group. Its functional parent is olivetolate . It is also related to or classified as dihydroxybenzoate  .


The molecule <smiles>C1[C@H]2C(=O)N[C@@H](C3=CC(=CC(=C3)OC4=C(C=CC(=C4)[C@H](C(=O)N2)N)O)O)C(=O)N[C@@H]5C6=CC(=C(C(=C6)OC7=C(C=C(C=C7)[C@H]([C@H]8C(=O)N[C@H](C9=C(C(=CC(=C9)O)O)C2=C(C(=CC(=C2)[C@H](C(=O)N8)NC5=O)Cl)O)C(=O)O)O)Cl)O)OC2=C(C=C1C=C2)Cl</smiles> is a cyclic peptide antibiotic that is A47934 lacking the O-sulfo group; it is produced by a strain of Streptomyces toyocaensis. It has a role as a fungal metabolite. It is a cyclic ether, a heterodetic cyclic peptide, an organochlorine compound, a peptide antibiotic and a polyphenol. It is a conjugate acid of an A41030A(1-).


The molecule <smiles>[O-][N+](=O)C([2H])([2H])[2H]</smiles> <smiles>[O-][N+](=O)C([2H])([2H])[2H]</smiles> is nitromethane-d3. It has the role of NMR solvent . It is also related to or classified as primary nitroalkane  . It is also related to or classified as volatile organic compound , deuterated compound .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O</smiles> is a triterpenoid saponin that is hederagenin attached to a 2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the stem bark of Kalopanax pictus. It has a role as an anti-inflammatory agent and a plant metabolite. It is a pentacyclic triterpenoid, a triterpenoid saponin, a disaccharide derivative and a hydroxy monocarboxylic acid. It derives from a hederagenin.


The molecule <smiles>CCCCCc1cc(O)cc(O)c1</smiles> <smiles>CCCCCc1cc(O)cc(O)c1</smiles> is A member of the class of resorcinols that is resorcinol in which the hydrogen at position 5 is replaced by a pentyl group. It has the role of lichen metabolite . It is also related to or classified as resorcinols .


The molecule <smiles>CC(=O)OCC(COC(=O)C)OC(=O)C</smiles> is a triglyceride obtained by acetylation of the three hydroxy groups of glycerol. It has fungistatic properties (based on release of acetic acid) and has been used in the topical treatment of minor dermatophyte infections. It has a role as a plant metabolite, a solvent, a fuel additive, an adjuvant, a food additive carrier, a food emulsifier, a food humectant and an antifungal drug. It derives from an acetic acid.


The molecule <smiles>C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@H]([C@H](O2)CO)NC(=O)C3=CN=CC=C3</smiles> <smiles>C[C@H](C1=CC=CC=C1)NC(=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-[[(1R)-1-phenylethyl]amino]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(C=C(C=C(O1)CC(CCCCC)=O)O)=O</smiles> <smiles>C1(C=C(C=C(O1)CC(CCCCC)=O)O)=O</smiles> is A pyranone that is 2H-pyran-2-one in which the hydrogens at positions 4 and 6 are substituted by hydroxy and 2-oxoheptyl groups respectively. It has the role of metabolite . It is also related to or classified as polyketide  . It is also related to or classified as 2-pyranones .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is an amino disaccharide that is 2-acetamido-2-deoxy-alpha-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-glucopyranoside. It is an amino disaccharide, a member of acetamides and a beta-D-glucoside. It derives from a N-acetyl-alpha-D-galactosamine.


The molecule <smiles>COC1=CC=CC=C1CN2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> <smiles>COC1=CC=CC=C1CN2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> is 3-[4-[(1S,5R)-3-[(2-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>C1(C=C(C=C(O1)CCCCC)O)=O</smiles> <smiles>C1(C=C(C=C(O1)CCCCC)O)=O</smiles> is A pyranone that is 2H-pyran-2-one in which the hydrogens at positions 4 and 6 are substituted by hydroxy and pentyl groups respectively. It has the role of metabolite . It is also related to or classified as polyketide  . It is also related to or classified as 2-pyranones .


The molecule <smiles>C[C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)([O-])[O-])O)O</smiles> is an organophosphate oxoanion resulting from the removal of two protons from the phosphate group of 5-deoxy-alpha-D-ribose 1-phosphate. It is a conjugate base of a 5-deoxy-alpha-D-ribose 1-phosphate.


The molecule <smiles>CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CCC3=C2CC[C@]4([C@]3(CC[C@@H]4[C@@H](C/C=C/C(C)(C)O)C(=O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)C)C)C</smiles> is a triterpene glycoside that consists of lanost-8,23-dien-21-oic acid substituted at by a alpha-acetyloxy group at position 3, a hydroxy group at position 25 and a beta-D-xylopyranosyl moiety at position 21 via a glycosidic linkage. Isolated from the fruit body of Fomitopsis pinicola, it exhibits inhibitory activity against COX-1 and COX-2. It has a role as a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor and a fungal metabolite. It is a tetracyclic triterpenoid, an acetate ester, a triterpenoid saponin, a beta-D-xyloside and a secondary alcohol. It derives from a hydride of a lanostane.


The molecule <smiles>CCCCCC(=O)CC(=O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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</smiles> <smiles>CCCCCC(=O)CC(=O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 3,5,7-trioxododecanoyl-CoA; major species at pH 7.3.  It is also related to or classified as medium-chain fatty acyl-CoA(4-)  . It is also related to or classified as acyl-CoA(4-)  . It is also related to or classified as oxo-fatty acyl-CoA .


The molecule <smiles>CCCCN1C(=O)C(=C/C=C/C=C/2\\N(C3=CC=CC=C3O2)CCCS(=O)(=O)[O-])C(=O)N(C1=S)CCCC</smiles> is an anionic cyanine-type compound having N-substituted 1,3-benzoxazol-2-yl and 4,6-dioxo-2-sulfanylidenetetrahydropyrimidin-5-yl groups at either end. It has a role as a fluorochrome. It is an organosulfonate oxoanion and a member of 1,3-benzoxazoles.


The molecule <smiles>C[C@@H](OC1=NC(F)=C(Cl)C(N)=C1Cl)C(O)=O</smiles> <smiles>C[C@@H](OC1=NC(F)=C(Cl)C(N)=C1Cl)C(O)=O</smiles> is A 2-[(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxy]propanoic acid that has (R)-configuration. It is a herbicide developed by KingAgroot (an agricultural biotechnology company in China) for the treatment of grass weeds and broadleaf weeds. It has the role of herbicide . It is also related to or classified as 2-[(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxy]propanoic acid  .


The molecule <smiles>OC(=O)CCC(=O)c1cccnc1</smiles> <smiles>OC(=O)CCC(=O)c1cccnc1</smiles> is A monocarboxylic acid that is succinic acid in which the hydroxy group of one of the carboxy groups is replaced by a pyridin-3-yl group.  A byproduct of tobacco-specific N-nitrosamines generated by cytochrome P-450 which catalyzes methylnitrosaminopyridylbutanone hydroxylation, this nicotine metabolite is commonly found in the urine of smokers. Its functional parent is 4-oxo-4-(pyridin-3-yl)butanal . It is a conjugate acid of 4-oxo-4-(pyridin-3-yl)butanoate . It is also related to or classified as monocarboxylic acid , pyridines , aromatic ketone .


The molecule <smiles>CCC1=C(C2=NC1=CC3=C(C4=C(N3)C(=C5[C@H]([C@@H](C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)OC/C=C(\\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=C4[O-])C(=O)OC)C)C</smiles> is a cyclic tetrapyrrole anion that is the carbanion obtained by removal of the acidic proton from position 21 of pheophytin a. Major species at pH 7.3 It is a conjugate base of a pheophytin a.


The molecule <smiles>[O-]C(=O)c1c(Cl)cccc1Cl</smiles> <smiles>[O-]C(=O)c1c(Cl)cccc1Cl</smiles> is 2,6-dichlorobenzoate. Its functional parent is benzoate . It is also related to or classified as chlorobenzoate .


The molecule <smiles>CCCCCc1cc(O)cc(O)c1C([O-])=O</smiles> <smiles>CCCCCc1cc(O)cc(O)c1C([O-])=O</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of olivetolic acid. The major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C1=CC(=C(C=C1O)C(=O)CC(C(=O)O)N)NC=O</smiles> is a non-proteinogenic alpha-amino acid that is 5-hydroxykynurenine bearing an N-formyl substituent. It has a role as a human metabolite. It derives from a 5-hydroxykynurenine and a N-formylkynurenine.


The molecule <smiles>C1[C@@H]2C([C@@H](N2)CN1CC3=CC=CC=C3)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> <smiles>C1[C@@H]2C([C@@H](N2)CN1CC3=CC=CC=C3)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> is 3-[4-[(1R,5S)-3-(phenylmethyl)-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>OC(\C=C\C([O-])=O)=C/C=O</smiles> <smiles>OC(\C=C\C([O-])=O)=C/C=O</smiles> is A 6-oxo monocarboxylic acid anion that is the conjugate base of (2E,4Z)-4-hydroxy-6-oxohexa-2,4-dienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 6-oxo monocarboxylic acid anion .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)O)O)O)O)CO)O)O</smiles> is a mannose phosphate that is D-mannose phosphorylated at position 6 by a N-acetyl-D-glucosaminyl-1-phosphono group. Found in the milk of giant pandas. It has a role as a mammalian metabolite. It is a N-acyl-D-glucosamine 1-phosphate and a mannose phosphate.


The molecule <smiles>C1[C@@H]2C([C@@H](N2)CN1C(=O)NC3=CC=C(C=C3)C(F)(F)F)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> <smiles>C1[C@@H]2C([C@@H](N2)CN1C(=O)NC3=CC=C(C=C3)C(F)(F)F)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> is (1S,5R)-7-[4-(3-cyanophenyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxamide. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>OC(=O)CCC(=O)c1ccc(O)nc1</smiles> <smiles>OC(=O)CCC(=O)c1ccc(O)nc1</smiles> is A 4-oxo monocarboxylic acid that is succinic acid in which one of the carboxyl hydroxy groups is substituted by a 6-hydroxypyridin-3-yl group. Its functional parent is succinic acid . It is a conjugate acid of 4-(6-hydroxypyridin-3-yl)-4-oxobutyrate . It is also related to or classified as 4-oxo monocarboxylic acid , monohydroxypyridine , aromatic ketone .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O)CO)O)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)O</smiles> is a branched amino tetrasaccharide consisting of beta-D-galactose at the reducing end having an N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 3-position. It is an amino tetrasaccharide and a galactosamine oligosaccharide.


The molecule <smiles>CC1=CC=CC=C1S(=O)(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> <smiles>CC1=CC=CC=C1S(=O)(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> is 3-[4-[(1R,5S)-3-(2-methylphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>[O-]C(=O)\C=C\C(=C/C(=O)C([O-])=O)[N+]([O-])=O</smiles> <smiles>[O-]C(=O)\C=C\C(=C/C(=O)C([O-])=O)[N+]([O-])=O</smiles> is A dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 4-nitro-6-oxohepta-2,4-dienedioic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>CCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)N)O</smiles> is a sphingoid 1-phosphate that is hexadecasphing-4-enine substituted by a phospho group at position 1. It has a role as a mouse metabolite. It derives from a hexadecasphing-4-enine.


The molecule <smiles>[O-]C(=O)CCC(=O)c1cccnc1</smiles> <smiles>[O-]C(=O)CCC(=O)c1cccnc1</smiles> is A carboxylic acid anion resulting from the removal of a proton from the carboxy group of 4-oxo-4-(pyridin-3-yl)butanoic acid. The major species at pH 7.3. It is also related to or classified as carboxylic acid anion  .


The molecule <smiles>C/C(=C/C(=[OH+])N(CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN(C(=[OH+])/C=C(/C)\\CCO)O)CCCN(C(=[OH+])/C=C(/C)\\CCO)O)CO)CO)O)/CCO.[Fe]</smiles> is a member of the class of ferrichromes that is an iron(III) chelate of the homodetic cyclic hexapeptide (cyclo{glycyl-L-seryl-L-seryl-N(5)-hydroxy-N(5)-[(2Z)-5-hydroxy-3-methyl-1-pent-2-enoyl]-L-ornithyl-N(5)-hydroxy-N(5)-[(2Z)-5-hydroxy-3-methyl-1-pent-2-enoyl]-L-ornithyl-N(5)-hydroxy-N(5)-[(2Z)-5-hydroxy-3-methyl-1-pent-2-enoyl]-L-ornithine It has a role as a fungal metabolite. It is a member of ferrichromes and a homoallylic alcohol.


The molecule <smiles>C1[C@@H]2C([C@@H](N2)CN1S(=O)(=O)C3=CC=C(C=C3)F)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N</smiles> <smiles>C1[C@@H]2C([C@@H](N2)CN1S(=O)(=O)C3=CC=C(C=C3)F)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N</smiles> is 4-[4-[(1S,5R)-3-(4-fluorophenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>[H][C@]12CC[C@]([H])([C@H](C(=O)C1)C(=O)OC)[NH+]2C</smiles> <smiles>[H][C@]12CC[C@]([H])([C@H](C(=O)C1)C(=O)OC)[NH+]2C</smiles> is an organic cation that is the conjugate acid of ecgonone methyl ester arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of ecgonone methyl ester . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CC(=CCC/C(=C/CC1=C(C(=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O)O)/C)C</smiles> is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 3' and 4 and a geranyl group at position 5'. Isolated from Propolis from Okinawa, Japan, it exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C=CC4=CC(=O)CC[C@]34C</smiles> is a 17beta-hydroxy steroid that is testosterone that contains an additional double bond between positions 6 and 7. It is a 3-oxo-Delta(4) steroid, a 17beta-hydroxy steroid and an enone. It derives from a testosterone.


The molecule <smiles>Oc1ccc(\C=C2/Oc3c(ccc(O)c3O)C2=O)cc1O</smiles> <smiles>Oc1ccc(\C=C2/Oc3c(ccc(O)c3O)C2=O)cc1O</smiles> is A hydroxyaurone that is aurone substituted by hydroxy groups at positions 6, 7, 3' and 4' respectively. It has the role of radical scavenger . It has the role of plant metabolite . Its functional parent is aurone . It is also related to or classified as hydroxyaurone .


The molecule <smiles>CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Pr+3]</smiles> is a praseodymium molecular entity in which a praseodymium(3+) cation is associated with three acetate anions. Used as a heavy atom in protein crystallography experiments (multiple-wavelength anomalous dispersion, multiple isomorphous replacement). It is a praseodymium molecular entity and an acetate salt.


The molecule <smiles>[O-][N+](=O)C1=C(C(=C(C(=C1[2H])[2H])[2H])[2H])[2H]</smiles> <smiles>[O-][N+](=O)C1=C(C(=C(C(=C1[2H])[2H])[2H])[2H])[2H]</smiles> is nitrobenzene-d5. It has the role of NMR solvent . It is also related to or classified as nitroarene , deuterated compound , C-nitro compound .


The molecule <smiles>OC(=O)\C=C\C(=O)\C=C\C=C(/O)C(O)=O</smiles> <smiles>OC(=O)\C=C\C(=O)\C=C\C=C(/O)C(O)=O</smiles> is A 2-hydroxy-6-oxonona-2,4,7-trienedioic acid having (2Z,4E,7E)-configuration. It is a conjugate acid of (2Z,4E,7E)-2-hydroxy-6-oxonona-2,4,7-trienedioate(2-) . It is also related to or classified as 2-hydroxy-6-oxonona-2,4,7-trienedioic acid  .


The molecule <smiles>C(CCCCC(CC(=O)O)O)CCCCO</smiles> is a dihydroxy monocarboxylic acid that consists of lauric (dodecanoic) acid bearing two hydroxy substituents at positions 3 and 12. It is an omega-hydroxy fatty acid, a 3-hydroxy fatty acid, a dihydroxy monocarboxylic acid and a medium-chain fatty acid. It derives from a dodecanoic acid. It is a conjugate acid of a 3,12-dihydroxylaurate.


The molecule <smiles>[NH-]O</smiles> <smiles>[NH-]O</smiles> is an inorganic anion that is the conjugate base of hydroxylamine, arising from deprotonation of the amino function. It is also related to or classified as monovalent inorganic anion .


The molecule <smiles>CC(C)=CCC\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/COP([O-])(=O)O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> <smiles>CC(C)=CCC\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/COP([O-])(=O)O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is needed for the new reaction: trans,octacis-decaprenyl phosphate + 5-phospho-alpha-D-ribose 1-diphosphate = trans,octacis-decaprenylphospho-beta-D-ribofuranose 5-phosphate + diphosphate. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC(C)(C)C1=NN(C(=C1)NC(=O)NC2=C(C=C(C=C2)OC3=CC(=NC=C3)C(=O)NC)F)C4=CC5=C(C=C4)N=CC=C5</smiles> is a member of the class of ureas that is urea in which one of the nitrogens bears a 3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl substituent, while the other bears a 2-fluoro-4-{[2-(methylcarbamoyl)pyridin-4-yl]oxy}phenyl substituent. It has a role as a tyrosine kinase inhibitor. It is a member of quinolines, a pyridinecarboxamide, a member of pyrazoles, an organofluorine compound and a member of phenylureas.


The molecule <smiles>COC1=CC=CC=C1CN2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N</smiles> <smiles>COC1=CC=CC=C1CN2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N</smiles> is 4-[4-[(1S,5R)-3-[(2-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>NCC([O-])=O</smiles> <smiles>NCC([O-])=O</smiles> is an alpha-amino-acid anion that is the conjugate base of glycine, arising from deprotonation of the carboxy group. It has the role of fundamental metabolite . It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>C1[C@@H]2C([C@@H](N2)CN1C(=O)CC3=CC=CC=C3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N</smiles> <smiles>C1[C@@H]2C([C@@H](N2)CN1C(=O)CC3=CC=CC=C3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N</smiles> is 4-[4-[(1S,5R)-3-(1-oxo-2-phenylethyl)-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>OC(=O)CCC(=O)\C=C\C=C(/O)C(O)=O</smiles> <smiles>OC(=O)CCC(=O)\C=C\C=C(/O)C(O)=O</smiles> is A 2-hydroxy-6-oxonona-2,4-dienedioic acid having (2Z,4E)-configuration. It is a conjugate acid of (2Z,4E)-2-hydroxy-6-oxonona-2,4-dienedioate(2-) . It is also related to or classified as 2-hydroxy-6-oxonona-2,4-dienedioic acid  .


The molecule <smiles>C1=CC(=C2C=CC=C2)C=C1</smiles> is a cyclic hydrocarbon that consists of two cyclopentane rings connected via a C=C bond between the methylene groups. It is a member of fulvalenes and a cyclic hydrocarbon.


The molecule <smiles>NNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>NNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O</smiles> is A  C-nitro compound that is phenylhydrazine substituted at the 2- and 4-positions by nitro groups. It has the role of reagent . It is also related to or classified as phenylhydrazines , C-nitro compound .


The molecule <smiles>C(CC(=O)N[C@@H](CSS)C(=O)NCC(=O)[O-])[C@@H](C(=O)[O-])[NH3+]</smiles> is conjugate base of S-sulfanylglutathione having both carboxy groups in anionic form and a protonated primary amino group. It is a conjugate base of a S-sulfanylglutathione.


The molecule <smiles>Oc1ccc(c(O)c1)\N=N\c1ccc(cc1)[N+]([O-])=O</smiles> <smiles>Oc1ccc(c(O)c1)\N=N\c1ccc(cc1)[N+]([O-])=O</smiles> is an azobenzene in which the phenyl rings are 4-nitro- and 2,4-dihydroxy-substituted respectively. It is also related to or classified as azobenzenes  . It is also related to or classified as resorcinols , C-nitro compound .


The molecule <smiles>C(C(=O)O)C(=O)O</smiles> is an alpha,omega-dicarboxylic acid in which the two carboxy groups are separated by a single methylene group. It has a role as a human metabolite. It is a conjugate acid of a malonate(1-).


The molecule <smiles>C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3=CN=CC=C3</smiles> <smiles>C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3=CN=CC=C3</smiles> is N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]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>C1CCC(CC1)C(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N</smiles> <smiles>C1CCC(CC1)C(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N</smiles> is 4-[4-[(1S,5R)-3-[cyclohexyl(oxo)methyl]-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>N1=C(C(=C(C(=C1[2H])[2H])[2H])[2H])[2H]</smiles> <smiles>N1=C(C(=C(C(=C1[2H])[2H])[2H])[2H])[2H]</smiles> is pyridine-d5. It has the role of NMR solvent . It is also related to or classified as pyridines , mancude organic heteromonocyclic parent , monocyclic heteroarene , azaarene , deuterated compound .


The molecule <smiles>CC(C)=CCC\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/COP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> <smiles>CC(C)=CCC\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/COP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is A polyprenyl glycosyl phosphate consisting of beta-D-ribose attached at the 1-position to trans,octacis-decaprenyl phosphate. It is a conjugate acid of trans,octacis-decaprenylphospho-beta-D-ribofuranose(1-) . It is also related to or classified as polyprenyl glycosyl phosphate .


The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H](C(=O)[C@@H]([C@H](O3)CO)O)O)O)O</smiles> is uDP-sugar having 3-keto-alpha-D-glucose as the sugar component. It is an UDP-sugar and a secondary alpha-hydroxy ketone. It derives from a 3-dehydro-D-glucose. It is a conjugate acid of an UDP-3-keto-alpha-D-glucose(2-).


The molecule <smiles>NNC(=O)c1ccc(cc1)[N+]([O-])=O</smiles> <smiles>NNC(=O)c1ccc(cc1)[N+]([O-])=O</smiles> is A C-nitro compound in which the nitro group is substituted into the 4-position of benzohydrazide. Its functional parent is benzohydrazide . It is also related to or classified as C-nitro compound .


The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)NCC(=O)O)N</smiles> is a dipeptide formed from L-phenylalanine and glycine residues. It has a role as a metabolite. It derives from a L-phenylalanine and a glycine.


The molecule <smiles>[H]C(=O)c1ccccc1[N+]([O-])=O</smiles> <smiles>[H]C(=O)c1ccccc1[N+]([O-])=O</smiles> is benzaldehyde substituted at the ortho-position with a nitro group. It is also related to or classified as benzaldehydes , C-nitro compound .


The molecule <smiles>C1CN(CCN1CCO)CCS(=O)(=O)O</smiles> is a HEPES that is ethanesulfonic acid in which one of the methyl hydrogens is replaced by a 4-(2-hydroxyethyl)piperazin-1-yl group. A Good's buffer substance, pKa = 7.55 at 20 ℃. It is a HEPES and an organosulfonic acid. It is a conjugate acid of a 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate. It is a tautomer of a 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]ethanesulfonate.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)NC(=O)C)O)O)O)O</smiles> is a linear amino hexasaccharide comprised of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues linked sequentially (1->4), (1->2), (1->6), (1->4) and (1->4). It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>[O-][N+](=O)c1ccc(C=O)cc1</smiles> <smiles>[O-][N+](=O)c1ccc(C=O)cc1</smiles> is A C-nitro compound that is benzaldehyde substituted at the para-position with a nitro group. It is also related to or classified as benzaldehydes , C-nitro compound .


The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O[C@@H]2C[C@@](O[C@@H]([C@@H]2O[C@@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)[C@@H](CO)O)(C(=O)O)OC[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)OC[C@@H]9[C@H]([C@@H]([C@H]([C@H](O9)OP(=O)(O)O)N)O)O)N)O)OP(=O)(O)O)[C@@H](CO)O)O)O</smiles> is a nine-membered branched glucosamine oligosaccharide made up from five glucose, two Kdo and two glucosamine residues bearing two phospho substituents. Corresponds to a truncated inner core part of Moraxella catarrhalis lipopolysaccharide (LPS). It is a glucosamine oligosaccharide and an oligosaccharide phosphate.


The molecule <smiles>C1[C@@H]2C([C@@H](N2)CN1CC3=COC=N3)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> <smiles>C1[C@@H]2C([C@@H](N2)CN1CC3=COC=N3)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> is 3-[4-[(1S,5R)-3-(4-oxazolylmethyl)-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>Nc1ccc(cc1S(O)(=O)=O)[N+]([O-])=O</smiles> <smiles>Nc1ccc(cc1S(O)(=O)=O)[N+]([O-])=O</smiles> is the arenesulfonic acid that is benzenesulfonic acid substituted at the ortho position by an amino group and at the para posiion. It is also related to or classified as arenesulfonic acid , C-nitro compound .


The molecule <smiles>C1CCC(CC1)C2=CC3=C(C=C2)N4CC[NH2+][C@H]5C4=C3CCC5</smiles> is an organic cation obtained by protonation of the secondary amino group of (R)-tetrindole. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-tetrindole. It is an enantiomer of a (S)-tetrindole(1+).


The molecule <smiles>C1[C@@H]2C([C@@H](N2)CN1C(=O)C3=CC4=C(C=C3)OCO4)C5=CC=C(C=C5)C6=CC=CC(=C6)C#N</smiles> <smiles>C1[C@@H]2C([C@@H](N2)CN1C(=O)C3=CC4=C(C=C3)OCO4)C5=CC=C(C=C5)C6=CC=CC(=C6)C#N</smiles> is 3-[4-[(1R,5S)-3-[1,3-benzodioxol-5-yl(oxo)methyl]-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[nH]c(=O)[nH]c3=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O</smiles> <smiles>O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[nH]c(=O)[nH]c3=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O</smiles> is A purine ribonucleoside 5'-tetraphosphate compound having 5'-xanthosyl residues at the P(1)- and P(4)-positions. It has the role of mouse metabolite . It is also related to or classified as purine ribonucleoside 5'-tetraphosphate , xanthosine 5'-phosphate .


The molecule <smiles>OC(=O)COc1ccccc1[N+]([O-])=O</smiles> <smiles>OC(=O)COc1ccccc1[N+]([O-])=O</smiles> is A monocarboxylic acid comprising acetic acid substituted at the alpha carbon with a 2-nitrophenoxy group. It is also related to or classified as monocarboxylic acid , aromatic ether , C-nitro compound .


The molecule <smiles>[O-]S(=O)(=O)[O]</smiles> is a sulfur oxoanion, an inorganic radical anion and a sulfur oxide. It is a conjugate base of a hydroxidotrioxidosulfur(.).


The molecule <smiles>[NH3+]CC(O)=O</smiles> <smiles>[NH3+]CC(O)=O</smiles> is an alpha-amino-acid cation that is the conjugate acid of glycine, arising from protonation of the amino. It has the role of fundamental metabolite . It is a conjugate acid of glycine . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>Cn1cc[nH]c1=S=O</smiles> <smiles>Cn1cc[nH]c1=S=O</smiles> is the S-oxide of methimazole. Its functional parent is methimazole . It is also related to or classified as 1,3-dihydroimidazole-2-thiones  . It is also related to or classified as sulfone  .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCCN)CO)O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O[C@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O</smiles> is a decasaccharide derivative consisting of a D-glucosyl residue beta-linked to a 3-aminopropyloxy group and which carries at O-3 an alpha-D-mannosyl-(1->2)-[alpha-D-mannosyl-(1->2)-beta-D-mannosyl-(1->3)-beta-D-mannosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-beta-D-glucosyl-(1->3)]-beta-D-mannosyl-(1->3)-beta-D-mannosyl-(1->3)-alpha-L-rhamnosyl branched nonasaccharide unit.


The molecule <smiles>CCCCCCCCCCCC(O)CC(O)=O</smiles> <smiles>CCCCCCCCCCCC(O)CC(O)=O</smiles> is A 3-hydroxy fatty acid that is tetradecanoic (myristic) acid substituted at position 3 by a hydroxy group. It has the role of bacterial metabolite . It has the role of human metabolite . Its functional parent is tetradecanoic acid . It is a conjugate acid of 3-hydroxytetradecanoate . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as 3-hydroxy fatty acid  . It is also related to or classified as 3-hydroxy monocarboxylic acid .


The molecule <smiles>COC1=C(O)C(=O)C(C)=C(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)CCC=C(C)C)C1=O</smiles> <smiles>COC1=C(O)C(=O)C(C)=C(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)CCC=C(C)C)C1=O</smiles> is 3-demethylubiquinone-9. It is a conjugate acid of 3-demethylubiquinone-9(1-) . It is also related to or classified as ubiquinones  . It is also related to or classified as monohydroxy-1,4-benzoquinones  .


The molecule <smiles>[H][C@]12[C@@H](OC(=O)CC)[C@@H](C)C[C@]1(OC(C)=O)C(=O)[C@H](C)\C=C\C(C)(C)[C@H](OC(=O)c1cccnc1)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)C)C(=C)[C@@H]2OC(C)=O</smiles> <smiles>[H][C@]12[C@@H](OC(=O)CC)[C@@H](C)C[C@]1(OC(C)=O)C(=O)[C@H](C)\C=C\C(C)(C)[C@H](OC(=O)c1cccnc1)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)C)C(=C)[C@@H]2OC(C)=O</smiles> is Euphodendrophane C, (rel)-. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>c1ccc2c(c1)[nH]c1cnccc21</smiles> <smiles>c1ccc2c(c1)[nH]c1cnccc21</smiles> is the parent compound of the beta-carbolines, a tricyclic structure comprising an indole ring system ortho- fused to C-3 and C-4 of a pyridine ring. It has the role of marine metabolite . It has the role of fungal metabolite . It is also related to or classified as mancude organic heterotricyclic parent , beta-carbolines .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C[C@@H]([C@H](C/C=C\\CCCC(=O)[O-])O)O</smiles> is a (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoate obtained by deprotonation of the carboxy group of (5Z,8S,9S,11Z,14Z)-8,9-dihydroxyicosatrienoic acid; major species at pH 7.3. It is a conjugate base of a (5Z,8S,9S,11Z,14Z)-8,9-dihydroxyicosatrienoic acid. It is an enantiomer of a (5Z,8R,9R,11Z,14Z)-8,9-dihydroxyicosatrienoate.


The molecule <smiles>C1CN(CCN(C1)CCO)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F</smiles> is a phenothiazine derivative having a trifluoromethyl subsitituent at the 2-position and a 3-[4-(2-hydroxyethyl)diazepin-1-yl]propyl group at the N-10 position. It has a role as a phenothiazine antipsychotic drug and an anxiolytic drug. It is a member of phenothiazines, an organofluorine compound and a diazepine.


The molecule <smiles>NC(CO)C(O)=O</smiles> <smiles>NC(CO)C(O)=O</smiles> is an alpha-amino acid that is alanine substituted at position 3 by a hydroxy group. It has the role of fundamental metabolite . It is a conjugate acid of serinate . It is also related to or classified as polar amino acid  . It is also related to or classified as alpha-amino acid  .


The molecule <smiles>CCCCCCCC(CC(=O)[O-])OC(=O)CC(CCCCCCC)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O</smiles> is the monocarboxylic acid anion formed by loss of a proton from the carboxy group of 2-O-alpha-L-rhamnosyl-alpha-L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid; principal microspecies at pH 7.3. It is a conjugate base of a 2-O-alpha-L-rhamnosyl-alpha-L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid.


The molecule <smiles>BrC1=C2C(OC(=O)C2=C(Br)C(Br)=C1Br)(C=3C=C(S([O-])(=O)=O)C(O)=CC3)C=4C=C(S([O-])(=O)=O)C(O)=CC4.[Na+].[Na+]</smiles> <smiles>BrC1=C2C(OC(=O)C2=C(Br)C(Br)=C1Br)(C=3C=C(S([O-])(=O)=O)C(O)=CC3)C=4C=C(S([O-])(=O)=O)C(O)=CC4.[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of bromosulfophthalein. It has the role of dye . Its functional parent is 2-benzofuran-1(3H)-one . It is also related to or classified as organic sodium salt .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3</smiles> is N-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2[C@H]([C@H](CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)[C@@H](CC(=O)N)O)C)O)O)O</smiles> is a lipopeptide that is isolated from Aspergillus aculeatus and exhibits antifungal activity. It has a role as an antifungal agent, an antimicrobial agent and an Aspergillus metabolite. It is a heterodetic cyclic peptide and a lipopeptide.


The molecule <smiles>CCCC/C=C/CCCCCCCCCCCC(=O)O</smiles> is an octadecenoic acid with a trans-double bond at position C-13. It has a role as a human metabolite. It is a fatty acid 18:1 and an octadecenoic acid.


The molecule <smiles>[H][C@]12[C@@H](OC(=O)C(C)C)[C@@H](C)C[C@]1(O)C(=O)[C@H](C)\C=C\C(C)(C)[C@H](OC(=O)c1cccnc1)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)C)C(=C)[C@@H]2OC(C)=O</smiles> <smiles>[H][C@]12[C@@H](OC(=O)C(C)C)[C@@H](C)C[C@]1(O)C(=O)[C@H](C)\C=C\C(C)(C)[C@H](OC(=O)c1cccnc1)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)C)C(=C)[C@@H]2OC(C)=O</smiles> is Euphodendrophane B, (rel)-. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>CC1=NC=C(C(=C1O)C(=O)O)C=O</smiles> is a pyridinemonocarboxylic acid that is pyridine-4-carboxylic acid substituted by a methyl group, hydroxy group and formyl group at positions 2,3 and 5, respectively. It is a pyridinecarbaldehyde, a monohydroxypyridine, a pyridinemonocarboxylic acid and a member of methylpyridines. It is a conjugate acid of a 5-formyl-3-hydroxy-2-methylpyridine-4-carboxylate.


The molecule <smiles>COC1=CC=C(C=C1)CC2=NN=C(O2)C3=CC=C(S3)C4=CC=CS4</smiles> is a 2,2'-bithiophene that is 1,3,4-oxadiazole bearing 2,2'-bithiophen-5-yl and 4-methoxybenzyl groups at positions 2 and 5 respectively. It is a member of 1,3,4-oxadiazoles and a member of 2,2'-bithiophenes.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CNC</smiles> is N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCCCCCCCC(=O)[O-]</smiles> is an unsaturated fatty acid anion that is the conjugate base of (17Z)-hexacosenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (17Z)-hexacosenoic acid.


The molecule <smiles>C=1(C=CC=CC1)/C(=C(/C=2C=CC=CC2)\C=3C=CC(=CC3)OCC[N+]([O-])(C)C)/CC</smiles> <smiles>C=1(C=CC=CC1)/C(=C(/C=2C=CC=CC2)\C=3C=CC(=CC3)OCC[N+]([O-])(C)C)/CC</smiles> is A tertiary amine oxide resulting from the formal oxidation of the amino group of tamoxifen. It has the role of metabolite . It has the role of anti-estrogen . Its functional parent is tamoxifen . It is also related to or classified as tertiary amine oxide  . It is also related to or classified as aromatic ether .


The molecule <smiles>O([C@H](COC(CCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC</smiles> <smiles>O([C@H](COC(CCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC</smiles> is A triacyl-sn-glycerol in which the which the acyl groups at position 1 is specified as hexadecanoyl, while those at positions 2 and 3 are specified as octadecanoyl. It has the role of human blood serum metabolite . It is also related to or classified as triacyl-sn-glycerol  .


The molecule <smiles>[H][C@]12[C@@H](OC(=O)CC)[C@@H](C)C[C@]1(O)C(=O)[C@H](C)\C=C\C(C)(C)[C@H](OC(=O)c1cccnc1)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)C)C(=C)[C@@H]2OC(C)=O</smiles> <smiles>[H][C@]12[C@@H](OC(=O)CC)[C@@H](C)C[C@]1(O)C(=O)[C@H](C)\C=C\C(C)(C)[C@H](OC(=O)c1cccnc1)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)C)C(=C)[C@@H]2OC(C)=O</smiles> is Euphodendrophane A, (rel)-. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCC)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCC)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A glycophytoceramide having a 4-O-propyl-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. Its functional parent is alpha-D-galactose . It is also related to or classified as glycophytoceramide .


The molecule <smiles>C1=CC(=CC=C1C(=O)O)C(=O)OCCO</smiles> is a dicarboxylic acid monoester that resulting from the formal condensation of one of the carboxy groups of terephthalic acid with one of the hydroxy groups of ethylene glycol. It derives from a terephthalic acid and an ethylene glycol. It is a conjugate acid of a 4-[(2-hydroxyethoxy)carbonyl]benzoate.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine 36:3 in which the acyl group specified at positions 1 and 2 are hexadecanoyl and (8Z,11Z,14Z)-eicosatrienoyl respectively. It derives from a hexadecanoic acid and an all-cis-icosa-8,11,14-trienoic acid.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,11Z,14Z,17Z,20Z)-3-hydroxyhexacosatetraenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3R,11Z,14Z,17Z,20Z)-3-hydroxyhexacosatetraenoyl-CoA.


The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@H](O)C(C)C([O-])=O</smiles> <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@H](O)C(C)C([O-])=O</smiles> is 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oate with S configuration at C-24; major microspecies at pH 7.3. It is also related to or classified as 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oate  .


The molecule <smiles>O(C(=O)C=CC=CCCCCCCCCCCCCC)C</smiles> <smiles>O(C(=O)C=CC=CCCCCCCCCCCCCC)C</smiles> is Octadecadienoic acid, methyl ester. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)OC</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)OC</smiles> is N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H](O)CCC\C=C\C=C\C(O)=O</smiles> <smiles>C[C@@H](O)CCC\C=C\C=C\C(O)=O</smiles> is Ieodomycin D. It has the role of metabolite . It is also related to or classified as hydroxy fatty acid .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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</smiles> is A 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate groups of 3-oxooctadecanoyl-CoA; major species at pH 7.3. It is also related to or classified as long-chain 3-oxo-fatty acyl-CoA(4-)  . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-)  .


The molecule <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)CC4=CC=CC=N4)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)CC4=CC=CC=N4)[C@H](C)CO</smiles> is 4-[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as benzenes .


The molecule <smiles>CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O</smiles> is a member of the class of phenylethanolamines that is catechol substuted at position 5 by a 2-(tert-butylamino)-1-hydroxyethyl group. It has a role as a beta-adrenergic agonist, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an anti-asthmatic drug, a bronchodilator agent, a sympathomimetic agent, a tocolytic agent and a hypoglycemic agent. It is a member of phenylethanolamines and a member of resorcinols.


The molecule <smiles>CC[C@@H]1[C@@H](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)O)C)C)C</smiles> is a macrolide that consists of oxacyclododec-9-ene-2,8-dione bearing four methyl substituents at positions 3, 5, 7 and 11 as well as a hydroxy group at position 4 and an ethyl substituent at position 12. The aglycone of the macrolide antibiotic 10-deoxymethymycin. It has a role as a metabolite.


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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</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 (7Z,10Z,13Z,16Z)-3-oxodocosatetraenoic acid. It is a conjugate acid of (7Z,10Z,13Z,16Z)-3-oxodocosatetraenoyl-CoA(4-) . It is also related to or classified as 3-oxo-fatty acyl-CoA  . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as unsaturated fatty acyl-CoA .


The molecule <smiles>CC[C@](C)(C(=O)C(=O)O)O</smiles> is the (R)-enantiomer of 3-hydroxy-3-methyl-2-oxopentanoic acid. It is a conjugate acid of a (R)-3-hydroxy-3-methyl-2-oxopentanoate. It is an enantiomer of a (S)-3-hydroxy-3-methyl-2-oxopentanoic acid.


The molecule <smiles>[V](=O)(=O)[O-].[Na+].O</smiles> <smiles>[V](=O)(=O)[O-].[Na+].O</smiles> is A hydrate that is the monohydrate form of sodium metavanadate. It is also related to or classified as hydrate .


The molecule <smiles>C[C@@H](O)CCC\C=C\C=C\[C@@H](O)CC(O)=O</smiles> <smiles>C[C@@H](O)CCC\C=C\C=C\[C@@H](O)CC(O)=O</smiles> is Ieodomycin C. It has the role of metabolite . It is also related to or classified as carbonyl compound .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-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]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)(C)C1=CC=C(C=C1)CN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl</smiles> is an N-alkylpiperazine carrying (4-chlorophenyl)(phenyl)methyl and 4-tert-butylbenzyl groups. It has a role as an antiemetic, a cholinergic antagonist, a histamine antagonist, a local anaesthetic and a central nervous system depressant. It is a N-alkylpiperazine and a member of monochlorobenzenes. It is a conjugate base of a buclizine(2+).


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)CO)O)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O</smiles> is an amino tetrasaccharide consisting of beta-D-galactopyranosyl, 2-acetamido-2-deoxy-alpha-D-glucopyranosyl, beta-D-galactopyranosyl and alpha-D-glucopyranose residues joined in sequence by (1->4), (1->3) and (1->4) glycosidic linkages. It is a member of acetamides and an amino tetrasaccharide.


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCNC1=CC=C(C2=NON=C12)[NH+](O)[O-])O</smiles> is a phosphosphingolipid that is sphingosylphosphocholine with the amino nitrogen converted into a 6-{[N-(7-nitrobenzo-2,1,3-oxadiazol-4-yl)amino]}hexananamido group. It has a role as a fluorescent probe.


The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@H](O)C(C)C(O)=O</smiles> <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@H](O)C(C)C(O)=O</smiles> is 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid with S configuration at C-24. It is a conjugate acid of (24S)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oate . It is also related to or classified as 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid  .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)F</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)F</smiles> is N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C\C(CC[C@@H]1C[C@H](O)CC(=O)O1)=C/C=C</smiles> <smiles>C\C(CC[C@@H]1C[C@H](O)CC(=O)O1)=C/C=C</smiles> is Ieodomycin B. It has the role of metabolite . It is also related to or classified as delta-lactone  .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CNC</smiles> is N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CC(=O)N[C@@H](CSS(=O)[O-])C(=O)NCC(=O)[O-])[C@@H](C(=O)[O-])[NH3+]</smiles> is a peptide anion obtained by deprotonation of the carboxy and sulfinate groups and protonation of the amino group of glutathione S-sulfinate; major species at pH 7.3. It derives from a glutathionate(1-). It is a conjugate base of a glutathione S-sulfinate.


The molecule <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a 1-alkyl-sn-glycero-3-phosphocholine in which the alkyl group is specified as octadecyl It is an organic molecular entity and a 1-alkyl-sn-glycero-3-phosphocholine.


The molecule <smiles>O1C([C@@H]2[C@H]3C=4C(=CC=C5C4C=6[C@@H]1[C@@]7(O)[C@]([C@@]8([C@](O)(C9=C[C@@H](O)[C@@H](C(=C)C)O[C@H]9CC8)CC7)C)(C)C6N5)CC([C@H]3C2)=C)(C)C</smiles> <smiles>O1C([C@@H]2[C@H]3C=4C(=CC=C5C4C=6[C@@H]1[C@@]7(O)[C@]([C@@]8([C@](O)(C9=C[C@@H](O)[C@@H](C(=C)C)O[C@H]9CC8)CC7)C)(C)C6N5)CC([C@H]3C2)=C)(C)C</smiles> is Penitrem G. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(C(=O)O)O</smiles> is a 2-hydroxy fatty acid that is henicosanoic acid substituted by a hydroxy group at position 2. It derives from a henicosanoic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@@H](O)COP(O)(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCCOC[C@@H](O)COP(O)(O)=O</smiles> is A 1-alkyl-sn-glycerol 3-phosphate in which the 1-alkyl group is specified as hexadecyl. It is a conjugate acid of 1-hexadecyl-sn-glycero-3-phosphate(2-) . It is also related to or classified as 1-alkyl-sn-glycerol 3-phosphate  .


The molecule <smiles>CC1=CC(=O)O[C@@H]1[C@]2(C[C@@H]3[C@@]4([C@@H]2[C@H]([C@@H]([C@@H]([C@@H]4[C@H](C(=O)O3)O)CO)O)O)C)C</smiles> is a quassinoid isolated from he ethanol extract of the stem of Brucea mollis. It has a role as a metabolite and a plant metabolite. It is a delta-lactone, a quassinoid, a butenolide, a tetrol and an organic heterotricyclic compound.


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/CC1=C(C(=CC(=C1)O)OC)O)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a 2-methoxy-6-all-trans-polyprenylhydroquinone in which the polyprenyl component is specified as all-trans-nonaprenyl. It is a 2-methoxy-6-all-trans-polyprenylhydroquinone and a member of hydroquinones.


The molecule <smiles>COC(=O)C[C@@H](O)C[C@H](O)CC\C(C)=C\C=C</smiles> <smiles>COC(=O)C[C@@H](O)C[C@H](O)CC\C(C)=C\C=C</smiles> is Ieodomycin A. It has the role of metabolite . It is also related to or classified as aliphatic alcohol  .


The molecule <smiles>C1=CC(=CC=C1CSCC2=CC=C(C=C2)O)O</smiles> is an organic sulfide that consists of two 4-hydroxybenzyl groups covalently bound to a central sulfur atom. It is isolated from Gastrodia elata and Pleuropterus ciliinervis and exhibits neoroprotective activity. It has a role as a metabolite, an EC 3.5.1.98 (histone deacetylase) inhibitor and a neuroprotective agent. It is an organic sulfide and a polyphenol.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCC</smiles> is a 1-acyl-2-tetradecanoyl-sn-glycero-3-phosphate(2-) in which the 1-acyl group is specified as hexadecanoyl (palmitoyl); major species at pH 7.3. It is a conjugate base of a 1-hexadecanoyl-2-tetradecanoyl-sn-glycero-3-phosphate.


The molecule <smiles>C(CON=C(N)N)[C@@H](C(=O)O)N.OS(=O)(=O)O</smiles> is an organic sulfate salt obtained by combining L-canavanine with one molar equivalent of sulfuric acid. It has a role as a plant metabolite. It contains a L-canavanine(1+).


The molecule <smiles>CCCCCCCCCCCCCCC([O-])=O</smiles> <smiles>CCCCCCCCCCCCCCC([O-])=O</smiles> is A straight-chain, saturated fatty acid anion resulting from the deprotonation of the carboxy group of pentadecanoic acid. It is the major species at pH 7.3. It has the role of animal metabolite . It has the role of plant metabolite . It is also related to or classified as long-chain fatty acid anion  .  It is also related to or classified as fatty acid anion 15:0  . It is also related to or classified as straight-chain saturated fatty acid anion .


The molecule <smiles>CC(=O)Nc1ccc(C([O-])=O)c(O)c1</smiles> <smiles>CC(=O)Nc1ccc(C([O-])=O)c(O)c1</smiles> is an amidobenzoate that is the conjugate base of 4-acetamidosalicylic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is 4-acetamidosalicylic acid . It is also related to or classified as monohydroxybenzoate , amidobenzoate .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)C</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)C</smiles> is N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCc1c(OC)oc(\C=C\C(C)C\C=C\C(C)=C\C(C)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(\C)=C\C)c(C)c1=O</smiles> <smiles>CCc1c(OC)oc(\C=C\C(C)C\C=C\C(C)=C\C(C)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(\C)=C\C)c(C)c1=O</smiles> is PM060431. It has the role of metabolite . It is also related to or classified as terpene glycoside .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O</smiles> is a 2'-deoxyribonucleoside triphosphate oxoanion that is a trianion of 2'-deoxycytidine 5'-triphosphate, arising from deprotonation of three of the four triphosphate OH groups. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dCTP. It is a conjugate acid of a dCTP(4-).


The molecule <smiles>CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)OC)O)OC</smiles> is a benzylisoquinoline alkaloid that is 1,2,3,4-tetrahydroisoquinolin-7-ol which is substituted by 3,4-dimethoxybenzyl, methyl, and methoxy groups at positions 1, 2, and 6, respectively (the 1S enantiomer). It is a benzyltetrahydroisoquinoline, a member of phenols, a tertiary amino compound, an aromatic ether and a benzylisoquinoline alkaloid. It is a conjugate base of a (S)-codamine(1+).


The molecule <smiles>C1CCC(C1)CCC(=O)NC2=CC=CC=C2C3=CC=CC=C3</smiles> is a secondary carboxamide resulting from the formal condensation of the carboxy group of 3-cyclopentylpropionic acid with the amino group of [biphenyl]-2-amine. It is a member of biphenyls, a secondary carboxamide and a member of cyclopentanes. It derives from a 3-cyclopentylpropionic acid.


The molecule <smiles>O[C@@H]1[C@H](O)C(O)(COP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O</smiles> <smiles>O[C@@H]1[C@H](O)C(O)(COP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O</smiles> is A organophosphate oxoanion that is the tetraanion of D-tagatofuranose 1,6-bisphosphate. It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC(=O)Nc1ccc(C(O)=O)c(O)c1</smiles> <smiles>CC(=O)Nc1ccc(C(O)=O)c(O)c1</smiles> is A amidobenzoic acid that consists of salicylic acid bearing an acetamido substituent at position 4. Its functional parent is salicylic acid . It is also related to or classified as monohydroxybenzoic acid , amidobenzoic acid .


The molecule <smiles>CCc1c(OC)oc(\C=C\C(C)C\C=C\C(C)=C\C(C)C(O)C(\C)=C\C)c(C)c1=O</smiles> <smiles>CCc1c(OC)oc(\C=C\C(C)C\C=C\C(C)=C\C(C)C(O)C(\C)=C\C)c(C)c1=O</smiles> is PM060054. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(CCCCCCCCCCCCCC)O</smiles> is a palmitate ester resulting from the formal condensation of palmitic acid with 1,2-hexadecandiol. It derives from a 1,2-hexadecanediol.


The molecule <smiles>C1=CC(=C(C=C1/C=C\\C(=O)O[C@@H]([C@H](C(=O)O)O)C(=O)O)O)O</smiles> is a cinnamate ester obtained by formal condensation of the carboxy group of cis-caffeic acid with one of the hydroxy groups of meso-tartaric acid. It has a role as a metabolite. It is a cinnamate ester, a dicarboxylic acid, a tetraric acid derivative and a member of catechols. It derives from a meso-tartaric acid and a cis-caffeic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O</smiles> is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 22 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>C(=O)(O)COC</smiles> <smiles>C(=O)(O)COC</smiles> is A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a methoxy group. It has the role of mutagen . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of human xenobiotic metabolite . Its functional parent is acetic acid . It is a conjugate acid of methoxyacetate .  It is also related to or classified as ether  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)[O-])C3=CC(=C(C(=C3)OC)OC)OC)O)[O-]</smiles> <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)[O-])C3=CC(=C(C(=C3)OC)OC)OC)O)[O-]</smiles> is major microspecies at pH 7.3. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)CC4=CC=CC=N4)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)CC4=CC=CC=N4)[C@H](C)CO</smiles> is 4-[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as benzenes .


The molecule <smiles>COc1oc(\C=C\C(C)C\C=C\C(C)=C\[C@@H](C)[C@@H](O)C(\C)=C\C)c(C)c(=O)c1C</smiles> <smiles>COc1oc(\C=C\C(C)C\C=C\C(C)=C\[C@@H](C)[C@@H](O)C(\C)=C\C)c(C)c(=O)c1C</smiles> is PM050463. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>CC(O)C(=O)C1=Nc2c(NC1)nc(N)[nH]c2=O</smiles> <smiles>CC(O)C(=O)C1=Nc2c(NC1)nc(N)[nH]c2=O</smiles> is sepiapterin. It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as pterins .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 4-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and oleoyl respectively. It derives from an octadecanoic acid and an oleic acid. It is a conjugate acid of a 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate(3-).


The molecule <smiles>C1C=C[C@H]([C@H](C1=O)[NH3+])C(=O)[O-]</smiles> is an amino acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (1R,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid. It is an enantiomer of a (1S,6S)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate. It is a tautomer of a (1R,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid.


The molecule <smiles>C(=O)([O-])COC.[Na+]</smiles> <smiles>C(=O)([O-])COC.[Na+]</smiles> is an organic sodium salt comprising equal numbers of sodium and methoxyacetate ions. It has the role of mutagen . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of human xenobiotic metabolite . It is also related to or classified as organic sodium salt .


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphate(2-) in which the 1-acyl substituent is specified as heptadecanoyl It derives from a heptadecanoic acid. It is a conjugate acid of a 1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphate(2-).


The molecule <smiles>O[C@H]1C=CC=C([C@H]1O)c1ccc(Cl)cc1</smiles> <smiles>O[C@H]1C=CC=C([C@H]1O)c1ccc(Cl)cc1</smiles> is A cyclohexenediol that has cis hydroxy groups at C-1 and C-2, double bonds at  C-3 and C-5, and a 4-chlorophenyl substituent at C-3, the configurations at C-1 and C-2 being S and R respectively. Its functional parent is 4'-chlorobiphenyl-2,3-diol . Its functional parent is (1S,2R)-3-phenylcyclohexa-3,5-diene-1,2-diol . It is also related to or classified as cyclohexadienediol  . It is also related to or classified as organochlorine compound  .


The molecule <smiles>C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1</smiles> <smiles>C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1</smiles> is levosimendan. It has the role of vasodilator agent . It has the role of anti-arrhythmia drug . It has the role of cardiotonic drug . It has the role of EC 3.1.4.17 (3',5'-cyclic-nucleotide phosphodiesterase) inhibitor . It is also related to or classified as nitrile  .  It is also related to or classified as hydrazone  . It is also related to or classified as pyridazinone .


The molecule <smiles>[Bi+3].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O</smiles> <smiles>[Bi+3].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O</smiles> is it is a colour additive. It is also related to or classified as bismuth coordination entity .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3</smiles> is N-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COc1oc(\C=C\C(C)C\C=C\C(C)=C\C(C)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(\C)=C\C)c(C)c(=O)c1C</smiles> <smiles>COc1oc(\C=C\C(C)C\C=C\C(C)=C\C(C)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(\C)=C\C)c(C)c(=O)c1C</smiles> is PM050511. It has the role of metabolite . It is also related to or classified as terpene glycoside .


The molecule <smiles>OC(=O)CCCCCCC1=C(CCCCCCCC#C)C1</smiles> <smiles>OC(=O)CCCCCCC1=C(CCCCCCCC#C)C1</smiles> is A long-chain, polyunsaturated fatty acid composed of 9-octadecenoic acid having a terminal alkyne group and a 9,10-cyclopropenyl group. It has the role of mitogen . It is also related to or classified as long-chain fatty acid  .    It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as cyclopropenyl fatty acid , acetylenic fatty acid , polyunsaturated fatty acid .


The molecule <smiles>C(CSC[C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]9[C@H](O[C@H](O2)[C@@H]([C@H]9O)O)CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])O)O)C(=O)[O-]</smiles> is a carbohydrate acid derivative anion obtained by global deprotonation of the carboxy groups of sugammadex. It is a conjugate base of a sugammadex.


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)C[C@H](CO)OC(=O)C</smiles> is a long-chain primary fatty alcohol that is henicosan-1-ol which carries an acetoxy group at position 2, keto group at position 4, and two double bonds at positions 12 and 15. It is a long-chain primary fatty alcohol, an acetate ester and a ketone.