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CHEBI:169596 - Ursololactone

Default Structure
ChEBI IDCHEBI:169596
ChEBI NameUrsololactone
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H50O4
Net Charge0
Average Mass498.748
Monoisotopic Mass498.37091
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](OC(C)=O)C(C)(C)C4CC[C@]21C)OC3=O
InChIInChI=1S/C32H50O4/c1-19-9-15-31-18-17-30(8)29(7)14-10-22-27(4,5)24(35-21(3)33)12-13-28(22,6)23(29)11-16-32(30,36-26(31)34)25(31)20(19)2/h19-20,22-25H,9-18H2,1-8H3/t19-,20+,22?,23?,24+,25-,28+,29-,30+,31+,32+/m1/s1
InChIKeyNJLCBLDWBHWOFU-KEEAFDKNSA-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)
Ursololactone (CHEBI:169596) is a triterpenoid (CHEBI:36615)
IUPAC Name 
[(1S,4S,5R,10S,13R,17S,18R,19S,20R)-4,5,9,9,13,19,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate
Manual XrefsDatabases
35014191ChemSpider
HMDB0036674HMDB