EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:168538 - 9(11)-Dehydroglycyrrhetic acid

Default Structure
ChEBI IDCHEBI:168538
ChEBI Name9(11)-Dehydroglycyrrhetic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H46O3
Net Charge0
Average Mass454.695
Monoisotopic Mass454.34470
SMILES[H][C@@]12C[C@@](C)(C(=O)O)CC[C@]1(C)CC[C@]1(C)C2=CC=C2[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@]21C
InChIInChI=1S/C30H46O3/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/h8-9,20-21,23,31H,10-18H2,1-7H3,(H,32,33)/t20-,21-,23-,26+,27-,28-,29+,30+/m0/s1
InChIKeyDPWVNICGMWYCAP-KVIBWAOPSA-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)
9(11)-Dehydroglycyrrhetic acid (CHEBI:168538) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(2S,4aS,6aR,6bS,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-2-carboxylic acid
Manual XrefsDatabases
26579304ChemSpider