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CHEBI:216561 - 3-(2-hydroxyacetoxy)-5alpha,8alpha-peroxydehydrotumulosic acid

Default Structure
ChEBI IDCHEBI:216561
ChEBI Name3-(2-hydroxyacetoxy)-5alpha,8alpha-peroxydehydrotumulosic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H48O8
Net Charge0
Average Mass572.739
Monoisotopic Mass572.33492
SMILESC=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)[C@]34C=C[C@@]5(OO3)C(C)(C)[C@@H](OC(=O)CO)CC[C@]5(C)C4=CC[C@]12C)C(C)C
InChIInChI=1S/C33H48O8/c1-19(2)20(3)9-10-21(27(37)38)26-22(35)17-31(8)30(26,7)13-11-23-29(6)14-12-24(39-25(36)18-34)28(4,5)33(29)16-15-32(23,31)40-41-33/h11,15-16,19,21-22,24,26,34-35H,3,9-10,12-14,17-18H2,1-2,4-8H3,(H,37,38)/t21-,22-,24+,26+,29-,30-,31-,32-,33-/m1/s1
InChIKeyLMEMBPKCZMYYLN-BSBNKEKMSA-N
Species of MetaboliteComponentSourceComments
Poria (ncbitaxon:81051) - PubMed (26838715)
ChEBI Ontology
Outgoing Relation(s)
3-(2-hydroxyacetoxy)-5alpha,8alpha-peroxydehydrotumulosic acid (CHEBI:216561) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(2R)-2-[(1S,2R,4R,5R,6R,10R,13S,15S)-4-hydroxy-13-(2-hydroxyacetyl)oxy-2,6,10,14,14-pentamethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-5-yl]-6-methyl-5-methylideneheptanoic acid
Manual XrefsDatabases
76783790ChemSpider