Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 08:39:11 UTC
Update Date2022-08-31 06:43:52 UTC
Metabolite IDMMDBc0018464
Metabolite Identification
Common NameSterebin Q2
DescriptionSterebin Q2 belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Sterebin Q2 is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
SynonymsNot Available
Molecular FormulaC20H36O6
Average Mass372.502
Monoisotopic Mass372.251188879
IUPAC Name(1R,2S,3S,4R,4aS,8aS)-3,4a,8,8-tetramethyl-4-[(1E,3R,4S)-3,4,5-trihydroxy-3-methylpent-1-en-1-yl]-decahydronaphthalene-1,2,3-triol
Traditional Name(1R,2S,3S,4R,4aS,8aS)-3,4a,8,8-tetramethyl-4-[(1E,3R,4S)-3,4,5-trihydroxy-3-methylpent-1-en-1-yl]-hexahydro-1H-naphthalene-1,2,3-triol
CAS Registry NumberNot Available
SMILES
[H]\C(=C(\[H])[C@@](C)(O)[C@@]([H])(O)CO)[C@@]1([H])[C@](C)(O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])C(C)(C)CCC[C@]12C
InChI Identifier
InChI=1S/C20H36O6/c1-17(2)8-6-9-18(3)12(7-10-19(4,25)13(22)11-21)20(5,26)16(24)14(23)15(17)18/h7,10,12-16,21-26H,6,8-9,11H2,1-5H3/b10-7+/t12-,13+,14-,15+,16+,18-,19-,20+/m1/s1
InChI KeyFWILCTKPZALIAU-NOLJLQBFSA-N