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CHEBI:217639 - (E,5R,6S)-6-[(5R,10R,13R,14R,17R)-10-(acetyloxymethyl)-3-hydroxy-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-acetylperoxy-2-methylhept-2-enoic acid

Default Structure
ChEBI IDCHEBI:217639
ChEBI Name(E,5R,6S)-6-[(5R,10R,13R,14R,17R)-10-(acetyloxymethyl)-3-hydroxy-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-acetylperoxy-2-methylhept-2-enoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC34H52O8
Net Charge0
Average Mass588.782
Monoisotopic Mass588.36622
SMILESCC(=O)OC[C@]12CCC(O)C(C)(C)[C@@H]1CCC1=C2CC[C@]2(C)[C@@H]([C@H](C)[C@@H](C/C=C(\C)C(=O)O)OOC(C)=O)CC[C@@]12C
InChIInChI=1S/C34H52O8/c1-20(30(38)39)9-11-27(42-41-23(4)36)21(2)24-13-16-33(8)25-10-12-28-31(5,6)29(37)15-18-34(28,19-40-22(3)35)26(25)14-17-32(24,33)7/h9,21,24,27-29,37H,10-19H2,1-8H3,(H,38,39)/b20-9+/t21-,24+,27+,28-,29?,32+,33-,34-/m0/s1
InChIKeyOAASOJAYBVOKLJ-ZQKIPAIPSA-N
Species of MetaboliteComponentSourceComments
Scleroderma areolatum (ncbitaxon:150796) - PubMed (29625145)
ChEBI Ontology
Outgoing Relation(s)
(E,5R,6S)-6-[(5R,10R,13R,14R,17R)-10-(acetyloxymethyl)-3-hydroxy-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-acetylperoxy-2-methylhept-2-enoic acid (CHEBI:217639) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(E,5R,6S)-6-[(5R,10R,13R,14R,17R)-10-(acetyloxymethyl)-3-hydroxy-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-acetylperoxy-2-methylhept-2-enoic acid