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CHEBI:169409 - Ganoderic acid S

Default Structure
ChEBI IDCHEBI:169409
ChEBI NameGanoderic acid S
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H44O3
Net Charge0
Average Mass452.679
Monoisotopic Mass452.32905
SMILES[H][C@@]12CC=C3C(=CC[C@@]4(C)[C@@]3(C)CC[C@]4([H])[C@H](C)CC/C=C(\C)C(=O)O)[C@@]1(C)CCC(=O)C2(C)C
InChIInChI=1S/C30H44O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10-11,14,19,21,24H,8-9,12-13,15-18H2,1-7H3,(H,32,33)/b20-10+/t19-,21-,24+,28-,29-,30+/m1/s1
InChIKeyAQUHIKXTCOSRFY-YAMUFALGSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
Ganoderic acid S (CHEBI:169409) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(E,6R)-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
Manual XrefsDatabases
10404031ChemSpider