CHEBI:205902 - Phellinignincisterol C

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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 Phellinignincisterol C
ChEBI ID CHEBI:205902
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C21H32O5
Net Charge 0
Average Mass 364.482
Monoisotopic Mass 364.22497
InChI InChI=1S/C21H32O5/c1-13(5-6-14(12-22)19(2,3)24)15-7-8-16-17-11-18(23)26-21(17,25)10-9-20(15,16)4/h5-6,11,13-16,22,24-25H,7-10,12H2,1-4H3/t13-,14-,15-,16+,20-,21+/m1/s1
InChIKey KNOYIRAECGPNAK-XIOBDQBBSA-N
SMILES O=C1O[C@@]2(O)CC[C@]3([C@H](C2=C1)CC[C@@H]3[C@@H](C=C[C@@H](C(O)(C)C)CO)C)C
Metabolite of Species Details
Phellinus igniarius (NCBI:txid40472) See: PubMed
ChEBI Ontology
Outgoing Phellinignincisterol C (CHEBI:205902) is a terpene lactone (CHEBI:37668)
IUPAC Name
(3aS,5aR,6R,8aR)-3a-hydroxy-6-[(2R,5R)-6-hydroxy-5-(hydroxymethyl)-6-methylhept-3-en-2-yl]-5a-methyl-4,5,6,7,8,8a-hexahydrocyclopenta[e][1]benzouran-2-one
Manual Xref Database
78437850 ChemSpider
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