Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 01:47:21 UTC
Update Date2022-12-15 22:51:44 UTC
Metabolite IDMMDBc0009200
Metabolite Identification
Common NameGanolucidic acid E
DescriptionGanolucidic Acid E, also known as ganolucidate e, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Ganolucidic Acid E is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Synonyms
ValueSource
Ganolucidate eGenerator
Molecular FormulaC30H44O5
Average Mass484.677
Monoisotopic Mass484.318874517
IUPAC Name(2E,6R)-6-[(2S,7R,11R,12S,14R,15R)-12-hydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid
Traditional Name(2E,6R)-6-[(2S,7R,11R,12S,14R,15R)-12-hydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid
CAS Registry NumberNot Available
SMILES
[H]\C(CC[C@@]([H])(C)[C@@]1([H])C[C@]([H])(O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@]1([H])CC3)=C(\C)C(O)=O
InChI Identifier
InChI=1S/C30H44O5/c1-17(9-8-10-18(2)26(34)35)20-15-24(33)30(7)19-11-12-22-27(3,4)23(32)13-14-28(22,5)25(19)21(31)16-29(20,30)6/h10,17,20,22,24,33H,8-9,11-16H2,1-7H3,(H,34,35)/b18-10+/t17-,20-,22+,24+,28+,29-,30-/m1/s1
InChI KeyXRBLVCACUHPHDE-NKRIBODASA-N