CHEBI:218266 - Astraeusin J

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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 Astraeusin J
ChEBI ID CHEBI:218266
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C31H50O3
Net Charge 0
Average Mass 470.738
Monoisotopic Mass 470.37600
InChI InChI=1S/C31H50O3/c1-19-9-11-24(34-27(19)33-8)20(2)21-13-17-31(7)23-10-12-25-28(3,4)26(32)15-16-29(25,5)22(23)14-18-30(21,31)6/h9,20-21,24-27,32H,10-18H2,1-8H3/t20-,21+,24-,25-,26+,27-,29+,30+,31-/m0/s1
InChIKey DUCQVEBTYJTSOK-KDFMDVDSSA-N
SMILES O1[C@H](OC)C(=CC[C@H]1[C@H]([C@@H]2[C@@]3([C@@](C4=C([C@@]5([C@H](C([C@H](O)CC5)(C)C)CC4)C)CC3)(C)CC2)C)C)C
Metabolite of Species Details
Astraeus odoratus (NCBI:txid265491) See: DOI
ChEBI Ontology
Outgoing Astraeusin J (CHEBI:218266) is a triterpenoid (CHEBI:36615)
IUPAC Name
(3R,5R,10S,13R,14R,17R)-17-[(1S)-1-[(2S,6S)-6-methoxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]ethyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Manual Xref Database
78438152 ChemSpider
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