anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C CCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 18 carbons and 0 double bonds and is 2-hydroxylated. It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine  . It is also related to or classified as 15-methylhexadecaphytosphingosine  .
The molecule Nc1nc(=O)[nH]c2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O Nc1nc(=O)[nH]c2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O is A purine ribonucleoside 5'-monophosphate that is the 2-oxo derivative of AMP. Its functional parent is adenosine 5'-monophosphate . It is a conjugate acid of 2-oxo-AMP(2-) . It is also related to or classified as purine ribonucleoside 5'-monophosphate .
The molecule CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 19 carbons and 0 double bonds. Its functional parent is 15-methylhexadecaphytosphingosine . It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine  .
The molecule CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O is A branched amino pentasaccharide comprising two galactosyl-(1->4)-N-acetylglucosaminyl units linked beta(1->3) and beta(1->6) to a D-galactose residue. It is also related to or classified as amino pentasaccharide .
The molecule CCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C CCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 19 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine  .
The molecule [H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O [H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O is an amino trisaccharide comprising two alpha-sialyl residues joined by a (2->8)-linkage and attached in turn by a (2->8)-linkage to a third sialyl residue of unspecified anomeric configuration. It is also related to or classified as amino trisaccharide .
The molecule CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 20 carbons and 0 double bonds. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine  .
The molecule 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 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 is A polyprenol phosphate having ten prenyl units in the chain (the 2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E-isomer). It is a conjugate acid of trans,polycis-decaprenyl phosphate(2-) . It is also related to or classified as polyprenol phosphate .
The molecule NCCCNCCC[C@H](N)C(O)=O NCCCNCCC[C@H](N)C(O)=O is an L-alpha-amino acid that is spermidine (1,5,10-triazadecane) carboxylated with S-configuration at the 2-position. It is also related to or classified as L-ornithine derivative , non-proteinogenic L-alpha-amino acid .
The molecule CCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C CCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 17 carbons and 0 double bonds and is 2-hydroxylated. It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine  .
The molecule NCCCNCC[C@H](N)C(O)=O NCCCNCC[C@H](N)C(O)=O is the non-proteinogenic L-alpha-amino acid that is norspermidine (1,5,9-triazanonane) carboxylated with S-configuration at the 2-position. It is also related to or classified as non-proteinogenic L-alpha-amino acid .
The molecule CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 18 carbons and 0 double bonds. It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine  . It is also related to or classified as 15-methylhexadecaphytosphingosine  .
The molecule O=C1c2ccccc2-c2c3OCOc3cc3ccnc1c23 O=C1c2ccccc2-c2c3OCOc3cc3ccnc1c23 is an oxoaporphine alkaloid that is 4,5,6,6a-tetradehydronoraporphin-7-one substituted by a methylenedioxy group across positions 1 and 2. It is isolated from Annona glabra and has been shown to exhibit antimicrobial and cytotoxic activities. It has the role of metabolite . It has the role of antimicrobial agent . It has the role of antineoplastic agent . It has the role of antifungal agent . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor . Its functional parent is aporphine . It is also related to or classified as oxoaporphine alkaloid , oxacycle , organic heteropentacyclic compound , cyclic ketone , alkaloid antibiotic .
The molecule CCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C CCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 18 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine  .
The molecule N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@H]1O N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@H]1O is an aminoglycoside that is 4alpha,6alpha-diaminocyclohexane-1beta,2alpha,3beta-triol in which the pro-R hydroxy group has been converted into its 2-amino-alpha-D-glucoside derivative. Its functional parent is alpha-D-glucose . Its functional parent is 2-deoxystreptamine . It is also related to or classified as triamine  . It is also related to or classified as aminoglycoside , primary amino compound .
The molecule CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 19 carbons and 0 double bonds. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine  .
The molecule COc1cc(C[C@H](CO)[C@@H](CO)Cc2ccc(O)c(OC)c2)ccc1O COc1cc(C[C@H](CO)[C@@H](CO)Cc2ccc(O)c(OC)c2)ccc1O is an enantiomer of secoisolariciresinol having (+)-(2S,3S)-configuration. It is also related to or classified as secoisolariciresinol .
The molecule CCCCC[C@H](O)[C@H](O)\C=C\C=C\C=C/C=C/[C@@H](O)CCCC([O-])=O CCCCC[C@H](O)[C@H](O)\C=C\C=C\C=C/C=C/[C@@H](O)CCCC([O-])=O is A hydroxy fatty acid anion obtained by the deprotonation of the carboxy group of lipoxin B4: major species at pH 7.3. It is also related to or classified as hydroxy fatty acid anion , lipoxin anion .
The molecule [NH3+][C@@H](CSC(C#N)c1c[nH]c2ccccc12)C([O-])=O [NH3+][C@@H](CSC(C#N)c1c[nH]c2ccccc12)C([O-])=O is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-Cys(IAN). It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as L-alpha-amino acid zwitterion  .
The molecule CCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C CCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 16 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecaphytosphingosine . It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine  .
The molecule CCCCC[C@H](O)\C=C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC([O-])=O CCCCC[C@H](O)\C=C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC([O-])=O is A hydroxy fatty acid anion obtained by deprotonation of the carboxy function of lipoxin A4: major species at pH 7.3. It is also related to or classified as hydroxy fatty acid anion , lipoxin anion .
The molecule CCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C CCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 17 carbons and 0 double bonds. Its functional parent is 15-methylhexadecaphytosphingosine . It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine  .
The molecule CCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C CCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 17 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine  .
The molecule OCc1ccccc1O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O OCc1ccccc1O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O is A glycoside phosphate that is salicin bearing an O-phospho group at position 6. Its functional parent is salicin . It is a conjugate acid of salicin-6-phosphate(2-) . It is also related to or classified as glycoside phosphate .
The molecule CCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C CCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C is an N-hexadecanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 16 carbons and 0 double bonds. Its functional parent is 15-methylhexadecaphytosphingosine . It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine  .
The molecule CCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C CCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 16 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine  .
The molecule CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO is A 1-acyl-sn-glycerol that has hexadecanoyl (palmitoyl) as the 1-acyl group. It is also related to or classified as 1-acyl-sn-glycerol  . It is also related to or classified as 1-monopalmitoylglycerol  . It is also related to or classified as monoacylglycerol 16:0  .
The molecule CCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C CCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 17 carbons and 0 double bonds. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine  .
The molecule CCCCCCCCCCCCCCCC(=O)OCC(O)CO CCCCCCCCCCCCCCCC(=O)OCC(O)CO is A 1-monoglyceride that has palmitoyl as the acyl group. A natural product found in Neolitsea daibuensis. It has the role of plant metabolite . It has the role of algal metabolite . Its functional parent is hexadecanoic acid . It is also related to or classified as 1-acylglycerol 16:0  .
The molecule [NH3+][C@@H](CCC(=O)N[C@@H](CS[SeH])C(=O)NCC([O-])=O)C([O-])=O [NH3+][C@@H](CCC(=O)N[C@@H](CS[SeH])C(=O)NCC([O-])=O)C([O-])=O is an carboxylic acid anion resulting from the deprotonation of both carboxy groups and the protonation of the primary amino group of glutathione. The major species at pH 7.3. It is also related to or classified as carboxylic acid anion  .
The molecule CC(C)=CCC[C@](C)(OC(C)=O)C=C CC(C)=CCC[C@](C)(OC(C)=O)C=C is the (S)-enantiomer of linalyl acetate. It has the role of volatile oil component . It has the role of plant metabolite . It is also related to or classified as 3,7-dimethylocta-1,6-dien-3-yl acetate  .
The molecule CC(C)=CCC[C@@](C)(OC(C)=O)C=C CC(C)=CCC[C@@](C)(OC(C)=O)C=C is the (R)-enantiomer of linalyl acetate. It has the role of volatile oil component . It has the role of plant metabolite . It is also related to or classified as 3,7-dimethylocta-1,6-dien-3-yl acetate  .
The molecule CCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C CCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 16 carbons and 0 double bonds. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine  .
The molecule COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O is A carbohydrate acid derivative anion that is the conjugate base of mycophenolic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as carbohydrate acid derivative anion .
The molecule [H][C@@]12Cc3c([nH]c4cccc(c34)[C@@]1([H])[C@@H](OC(C)=O)[C@@H](C)C[NH+]2C)C(C)(C)C=C [H][C@@]12Cc3c([nH]c4cccc(c34)[C@@]1([H])[C@@H](OC(C)=O)[C@@H](C)C[NH+]2C)C(C)(C)C=C is an ammonium ion obtained by the protonation of the tertiary amino group of fumigaclavine C; major species at pH 7.3. It is a conjugate acid of fumigaclavine C . It is also related to or classified as organic cation , ammonium ion derivative .
The molecule COC(=O)CNC(=O)c1ccccc1 COC(=O)CNC(=O)c1ccccc1 is A glycine derivative that is the methyl ester of hippuric acid. It has the role of metabolite . Its functional parent is N-benzoylglycine .  It is also related to or classified as methyl ester  . It is also related to or classified as glycine derivative .
The molecule C(CCCCC)(=O)C1=C(C(=C(C(=C1O)Cl)OC)Cl)[O-] C(CCCCC)(=O)C1=C(C(=C(C(=C1O)Cl)OC)Cl)[O-] is A phenolate anion resulting from the removal of a proton from one of the hydroxy groups of 1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)hexan-1-one (DIF-1). The major structure at pH 7.3. It is also related to or classified as phenolate anion .
The molecule CO[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(N)nc2=O CO[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(N)nc2=O is guanosine with the hydrogen on the hydroxyl at position C-3' substituted with a methyl group. It has the role of metabolite . It is also related to or classified as methylguanosine .
The molecule C(CCCCC)(=O)C1=C(C(=C(C(=C1O)Cl)O)Cl)O C(CCCCC)(=O)C1=C(C(=C(C(=C1O)Cl)O)Cl)O is an aromatic ketone that is phloroglucinol in which two of the hydrogens attached to the benzene ring have been replaced by chlorines while the third has been replaced by a hexanoyl group. It is the immediate biosynthetic precursor for differentiation-inducing factor 1 (DIF-1). DIF-1 is released by developing Dictyostelium amoebae, inducing them to differentiate into stalk cells. It has the role of eukaryotic metabolite . It is a conjugate acid of (3,5-dichloro-2,4,6-trihydroxyphenyl)hexan-1-one(1-) .  It is also related to or classified as dichlorobenzene  . It is also related to or classified as benzenetriol , aromatic ketone .
The molecule [H][C@@]12CC(C)(C)C[C@@]11[C@H](C)OC(=O)C[C@@]1([H])C(=C2)C(O)=O [H][C@@]12CC(C)(C)C[C@@]11[C@H](C)OC(=O)C[C@@]1([H])C(=C2)C(O)=O is A sesquiterpene lactone obtained by regioselective Bayer-Villiger oxidation of 1-deoxy-11-oxopentalenic acid. It has the role of metabolite . It is a conjugate acid of neopentalenolactone D(1-) . It is also related to or classified as monocarboxylic acid , organic heterotricyclic compound , sesquiterpene lactone .
The molecule Cl.COc1ccc(cc1)[C@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@H]1OC(C)=O Cl.COc1ccc(cc1)[C@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@H]1OC(C)=O is A hydrochloride salt resulting from the reaction of equimolar amounts of ent-diltiazem and hydrogen chloride. It has the role of potassium channel blocker . It is also related to or classified as hydrochloride .
The molecule C[C@H](CC\C=C(/C)CCC(C)C(C)=C)\C=C\[C@@](C)(CC\C=C(/C)CCC(C)C(C)=C)C=C C[C@H](CC\C=C(/C)CCC(C)C(C)=C)\C=C\[C@@](C)(CC\C=C(/C)CCC(C)C(C)=C)C=C is A triterpenoid obtained by methylation at positions 3 and 20 of C30-botryococcene with concomitant double bond migration. It has the role of metabolite . Its functional parent is C30 botryococcene . It is also related to or classified as triterpenoid  .
The molecule CCCCCCCCCCCCCC=C CCCCCCCCCCCCCC=C is an unbranched fifteen-carbon alkene with one double bond between C-1 and C-2. It has the role of mammalian metabolite . It is also related to or classified as alkene  .
The molecule C[C@H](CC\C=C(/C)CCC(C)C(C)=C)\C=C\[C@@](C)(CC\C=C(/C)CCC=C(C)C)C=C C[C@H](CC\C=C(/C)CCC(C)C(C)=C)\C=C\[C@@](C)(CC\C=C(/C)CCC=C(C)C)C=C is A triterpenoid obtained by methylation at position 20 of C30-botryococcene with concomitant double bond migration from position 20 to position 21. It has the role of metabolite . Its functional parent is C30 botryococcene . It is also related to or classified as triterpenoid  .
The molecule C[C@H](CC\C=C(/C)CCC=C(C)C)\C=C\[C@@](C)(CC\C=C(/C)CCC(C)C(C)=C)C=C C[C@H](CC\C=C(/C)CCC=C(C)C)\C=C\[C@@](C)(CC\C=C(/C)CCC(C)C(C)=C)C=C is A triterpenoid obtained by methylation at position 3 of botryococcene with concomitant double bond migration from position 2 to position 1. It has the role of metabolite . Its functional parent is C30 botryococcene . It is also related to or classified as triterpenoid  .
The molecule C1=CC=CC(CC2=CC(C(=CO2)C(=O)NC(C[C@@H](C(O)=O)C)=O)=O)=C1 C1=CC=CC(CC2=CC(C(=CO2)C(=O)NC(C[C@@H](C(O)=O)C)=O)=O)=C1 is A  pyranone that is (2S)-2-methyl-4-oxo-4-{[(4-oxo-4H-pyran-3-yl)carbonyl]amino}butanoic acid substituted by a benzyl group at position 6. It has been isolated from Aspergillus niger. It has the role of Aspergillus metabolite .   It is also related to or classified as dicarboximide  . It is also related to or classified as 4-pyranones , monocarboxylic acid .
The molecule CC(CC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC(C)C(C)=C)C(C)=C CC(CC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC(C)C(C)=C)C(C)=C is A triterpenoid obtained by methylation at positions 3 and 22 of squalene with concomitant double bond migration. It has the role of metabolite . Its functional parent is squalene . It is also related to or classified as triterpenoid  .
The molecule O1C=C(C(C=C1CC2=CC=CC=C2)=O)C(=O)N O1C=C(C(C=C1CC2=CC=CC=C2)=O)C(=O)N is A monocarboxylic acid amide that is 4H-pyran-3-carboxamide substituted by an oxo group at position 4 and a benzyl group at position 6. It has been isolated from Aspergillus niger and Aspergillus carbonarius. It has the role of antineoplastic agent . It has the role of Aspergillus metabolite .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as 4-pyranones .
The molecule CC(CC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(C)=C CC(CC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(C)=C is A triterpenoid obtained by methylation at position 3 of squalene with concomitant double bond migration from position 2 to position 1. It has the role of metabolite . Its functional parent is squalene . It is also related to or classified as triterpenoid  .
The molecule CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC is A mannosylinositol phosphorylceramide having a hexacosanoyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base or on the very-long-chain fatty acid. Its functional parent is Ins-1-P-Cer(d18:0/26:0) . It is a conjugate acid of Man-1-6-Ins-1-P-Cer(d20:0/26:0)(1-) . It is also related to or classified as Man-1-6-Ins-1-P-Cer(d20:0)  .
The molecule [H][C@@]12CC(C)(C)C[C@@]11[C@H](C)OC(=O)C[C@@]1([H])C(=C2)C([O-])=O [H][C@@]12CC(C)(C)C[C@@]11[C@H](C)OC(=O)C[C@@]1([H])C(=C2)C([O-])=O is A monocarboxylic acid anion that is the conjugate base of neopentalenolactone D, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .
The molecule CCC(=O)Oc1cccc(O)c1 CCC(=O)Oc1cccc(O)c1 is A carboxylic ester obtained by formal condensation of the carboxy group of propionic acid with one of the phenol groups of resorcinol. Its functional parent is resorcinol . Its functional parent is propionic acid . It is also related to or classified as carboxylic ester  . It is also related to or classified as phenols  .
The molecule CC(CC(O)=O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C CC(CC(O)=O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C is an O-methylglutarylcarnitine compound having 3-methylglutaryl as the acyl substituent. It has the role of metabolite . Its functional parent is 3-methylglutaric acid . It is also related to or classified as O-methylglutarylcarnitine  .
The molecule CCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCCCCCC CCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCCCCCC is A 3-sn-phosphatidyl-L-serine(1-) that is the conjugate base of 1,2-dilauroyl-sn-glycero-3-phosphoserine, obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is also related to or classified as 3-sn-phosphatidyl-L-serine(1-)  .
The molecule COC(=O)CCCCC(O)=O COC(=O)CCCCC(O)=O is A dicarboxylic acid monoester that is the monomethyl ester of adipic acid. It has the role of metabolite . It has the role of plasticiser . It is also related to or classified as dicarboxylic acid monoester .
The molecule CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC is A 3-sn-phosphatidyl-L-serine(1-) that is the conjugate base of 1,2-dioctanoyl-sn-glycero-3-phosphoserine, obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is also related to or classified as 3-sn-phosphatidyl-L-serine(1-)  .