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CHEBI:168602 - 11-Deoxoglycyrrhetinic acid

Default Structure
ChEBI IDCHEBI:168602
ChEBI Name11-Deoxoglycyrrhetinic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H48O3
Net Charge0
Average Mass456.711
Monoisotopic Mass456.36035
SMILES[H][C@]12CC=C3[C@]4([H])C[C@@](C)(C(=O)O)CC[C@]4(C)CC[C@@]3(C)[C@]1(C)CC[C@@]1([H])C(C)(C)[C@@H](O)CC[C@]21C
InChIInChI=1S/C30H48O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,26+,27-,28-,29+,30+/m0/s1
InChIKeyJZFSMVXQUWRSIW-BTJIZOSBSA-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)
11-Deoxoglycyrrhetinic acid (CHEBI:168602) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
Manual XrefsDatabases
10217307ChemSpider
HMDB0035775HMDB