CHEBI:168602 - 11-Deoxoglycyrrhetinic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 11-Deoxoglycyrrhetinic acid
ChEBI ID CHEBI:168602
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H48O3
Net Charge 0
Average Mass 456.711
Monoisotopic Mass 456.36035
InChI InChI=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
InChIKey JZFSMVXQUWRSIW-BTJIZOSBSA-N
SMILES O[C@@H]1C([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@](CC4)(CC[C@](C5)(C)C(O)=O)C)[H])=CC3)C)(CC2)C)[H])(CC1)C)[H])(C)C
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xrefs Databases
10217307 ChemSpider
HMDB0035775 HMDB
View more database links