CHEBI:62458 - sophoradiol

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name sophoradiol
ChEBI ID CHEBI:62458
Definition A pentacyclic triterpenoid that is oleanane substituted by hydroxy groups at the 3β and 22β positions and containing a double bond between positions 12 and 13.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C30H50O2
Net Charge 0
Average Mass 442.71680
Monoisotopic Mass 442.38108
InChI InChI=1S/C30H50O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)24(32)18-25/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21-,22+,23-,24+,27+,28-,29+,30+/m0/s1
InChIKey ZEGUWBQDYDXBNS-FVFJQADASA-N
SMILES [H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C
ChEBI Ontology
Outgoing sophoradiol (CHEBI:62458) has parent hydride oleanane (CHEBI:36481)
sophoradiol (CHEBI:62458) is a pentacyclic triterpenoid (CHEBI:25872)
sophoradiol (CHEBI:62458) is a secondary alcohol (CHEBI:35681)
IUPAC Name
olean-12-ene-3β,22β-diol
Synonyms Sources
(3β,22β)-olean-12-ene-3,22-diol IUPAC
sophoradiol UniProt
Manual Xref Database
CPD-7609 MetaCyc
View more database links
Registry Numbers Types Sources
3039227 Reaxys Registry Number Reaxys
6822-47-5 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
12951488 PubMed citation Europe PMC
16478469 PubMed citation Europe PMC
Last Modified
17 November 2011