CHEBI:218925 - 3alpha-acetylpolyporenic acid A

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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 3alpha-acetylpolyporenic acid A
ChEBI ID CHEBI:218925
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C33H52O5
Net Charge 0
Average Mass 528.774
Monoisotopic Mass 528.38147
InChI InChI=1S/C33H52O5/c1-19(21(3)29(36)37)10-11-20(2)23-14-17-32(8)24-12-13-26-30(5,6)28(38-22(4)34)15-16-31(26,7)25(24)18-27(35)33(23,32)9/h20-21,23,26-28,35H,1,10-18H2,2-9H3,(H,36,37)/t20?,21-,23+,26?,27-,28+,31+,32-,33-/m0/s1
InChIKey RBSWPLGAXXFHGY-JJAAPAMKSA-N
SMILES O=C(O)[C@H](C(=C)CCC([C@@H]1[C@@]2([C@@](C3=C([C@@]4(C(C([C@H](OC(=O)C)CC4)(C)C)CC3)C)C[C@@H]2O)(C)CC1)C)C)C
Metabolite of Species Details
Fomitopsis betulina (NCBI:txid40450) See: PubMed
ChEBI Ontology
Outgoing 3alpha-acetylpolyporenic acid A (CHEBI:218925) is a triterpenoid (CHEBI:36615)
IUPAC Name
(2S)-6-[(3R,10S,12S,13R,14S,17R)-3-acetyloxy-12-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
Manual Xref Database
9780941 ChemSpider
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