CHEBI:216561 - 3-(2-hydroxyacetoxy)-5alpha,8alpha-peroxydehydrotumulosic 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 3-(2-hydroxyacetoxy)-5alpha,8alpha-peroxydehydrotumulosic acid
ChEBI ID CHEBI:216561
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C33H48O8
Net Charge 0
Average Mass 572.739
Monoisotopic Mass 572.33492
InChI InChI=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
InChIKey LMEMBPKCZMYYLN-BSBNKEKMSA-N
SMILES O=C(O)[C@@H]([C@@H]1[C@@]2([C@@]([C@]34OO[C@@]5(C([C@@H](OC(=O)CO)CC[C@@]5(C3=CC2)C)(C)C)C=C4)(C)C[C@H]1O)C)CCC(=C)C(C)C
Metabolite of Species Details
Poria (NCBI:txid81051) See: PubMed
ChEBI Ontology
Outgoing 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 Xref Database
76783790 ChemSpider
View more database links