Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 15:22:00 UTC
Update Date2022-08-31 06:50:46 UTC
Metabolite IDMMDBc0025634
Metabolite Identification
Common NameAsperterpenoid B
DescriptionAsperterpenoid B belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Asperterpenoid B is a weakly acidic compound (based on its pKa).
Structure
SynonymsNot Available
Molecular FormulaC25H36O4
Average Mass400.559
Monoisotopic Mass400.261359639
IUPAC Name(1S,2R,4R,5S,11S,14S,17R,18S)-4,14-dimethyl-17-(propan-2-yl)pentacyclo[9.7.0.0^{2,4}.0^{5,9}.0^{14,18}]octadec-8-ene-8,11-dicarboxylic acid
Traditional Name(1S,2R,4R,5S,11S,14S,17R,18S)-17-isopropyl-4,14-dimethylpentacyclo[9.7.0.0^{2,4}.0^{5,9}.0^{14,18}]octadec-8-ene-8,11-dicarboxylic acid
CAS Registry NumberNot Available
SMILES
[H][C@]12C[C@@]1(C)[C@]1([H])CCC(C(O)=O)=C1C[C@]1(CC[C@]3(C)CC[C@]([H])(C(C)C)[C@@]3([H])[C@]21[H])C(O)=O
InChI Identifier
InChI=1S/C25H36O4/c1-13(2)14-7-8-23(3)9-10-25(22(28)29)11-16-15(21(26)27)5-6-17(16)24(4)12-18(24)20(25)19(14)23/h13-14,17-20H,5-12H2,1-4H3,(H,26,27)(H,28,29)/t14-,17-,18-,19+,20+,23+,24+,25+/m1/s1
InChI KeyVHYIXEUPLWPJOV-JZHZUCQKSA-N