Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 21:10:48 UTC
Update Date2022-08-31 06:20:17 UTC
Metabolite IDMMDBc0003019
Metabolite Identification
Common NameEdaxadiene
Description(4aS,5R,9R,11S)-1,1,5,8,11-pentamethyl-8-vinyl-1,2,3,4,4a,5,6,7,8,9-decahydro-5,9-methanobenzocyclooctene, also known as edaxadiene, belongs to the class of organic compounds known as polycyclic hydrocarbons. These are polycyclic organic compounds made up only of carbon and hydrogen atoms (4aS,5R,9R,11S)-1,1,5,8,11-pentamethyl-8-vinyl-1,2,3,4,4a,5,6,7,8,9-decahydro-5,9-methanobenzocyclooctene is possibly neutral.
Structure
Synonyms
ValueSource
EdaxadieneChEBI
Molecular FormulaC20H32
Average Mass272.476
Monoisotopic Mass272.25040103
IUPAC Name(1R,2S,9R,13S)-10-ethenyl-1,6,6,10,13-pentamethyltricyclo[7.3.1.0^{2,7}]tridec-7-ene
Traditional Name(1R,2S,9R,13S)-10-ethenyl-1,6,6,10,13-pentamethyltricyclo[7.3.1.0^{2,7}]tridec-7-ene
CAS Registry NumberNot Available
SMILES
[H][C@]1(C)[C@@]2([H])C=C3[C@@]([H])(CCCC3(C)C)[C@]1(C)CCC2(C)C=C
InChI Identifier
InChI=1S/C20H32/c1-7-19(5)11-12-20(6)14(2)16(19)13-17-15(20)9-8-10-18(17,3)4/h7,13-16H,1,8-12H2,2-6H3/t14-,15+,16+,19?,20+/m0/s1
InChI KeyLVOPFKOBFNNZTP-HQCSLPMPSA-N