EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:192016 - 3beta-Hydroxy-28,13-ursanolide

Default Structure
ChEBI IDCHEBI:192016
ChEBI Name3beta-Hydroxy-28,13-ursanolide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H48O3
Net Charge0
Average Mass456.711
Monoisotopic Mass456.36035
SMILES[H][C@@]12[C@@H](C)[C@H](C)CC[C@]13CC[C@]1(C)[C@@]2(CCC2[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@]21C)OC3=O
InChIInChI=1S/C30H48O3/c1-18-8-14-29-17-16-28(7)27(6)13-9-20-25(3,4)22(31)11-12-26(20,5)21(27)10-15-30(28,33-24(29)32)23(29)19(18)2/h18-23,31H,8-17H2,1-7H3/t18-,19+,20?,21?,22+,23-,26+,27-,28+,29+,30+/m1/s1
InChIKeyJGZVNQDYYGVIBP-DCIJUUGPSA-N
Species of MetaboliteComponentSourceComments
Populus trichocarpa (ncbitaxon:3694) root (BTO:0001188) MetaboLights (MTBLS4196)
ChEBI Ontology
Outgoing Relation(s)
3beta-Hydroxy-28,13-ursanolide (CHEBI:192016) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(1S,4S,5R,10S,13R,17S,18R,19S,20R)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one
Manual XrefsDatabases
35014192ChemSpider
HMDB0036675HMDB