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CHEBI:67594 - stigmast-5-ene-3β,7α-diol

ChEBI IDCHEBI:67594
ChEBI Namestigmast-5-ene-3β,7α-diol
Stars
ASCII Namestigmast-5-ene-3beta,7alpha-diol
DefinitionA 3β-hydroxy steroid that is sitosterol substituted by an additional α-hydroxy group at position 7. It has been isolated from the roots of Breynia fruticosa.
Last Modified25 April 2017
DownloadsMolfile
FormulaC29H50O2
Net Charge0
Average Mass430.717
Monoisotopic Mass430.38108
SMILES[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CC[C@@H](CC)C(C)C)[C@]1([H])[C@H](O)C=C1C[C@@H](O)CC[C@@]12C
InChIInChI=1S/C29H50O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-27,30-31H,7-16H2,1-6H3/t19-,20-,22+,23-,24+,25+,26-,27+,28+,29-/m1/s1
InChIKeySXJVFYZNUGGHRG-GDDJFQTCSA-N
Species of MetaboliteComponentSourceComments
Breynia fruticosa (ncbitaxon:296042) root (BTO:0001188) PubMed (21428418) 90% Methanolic extract of air-dried, crushed roots.
Melia toosendan (ncbitaxon:71608) fruit (BTO:0000486) PubMed (20961091) 95% ethanolic extract of dried fruits
Roles Classification
Biological Roles:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
stigmast-5-ene-3β,7α-diol (CHEBI:67594) has functional parent sitosterol (CHEBI:27693)
stigmast-5-ene-3β,7α-diol (CHEBI:67594) has parent hydride stigmastane (CHEBI:26773)
stigmast-5-ene-3β,7α-diol (CHEBI:67594) has role metabolite (CHEBI:25212)
stigmast-5-ene-3β,7α-diol (CHEBI:67594) has role plant metabolite (CHEBI:76924)
stigmast-5-ene-3β,7α-diol (CHEBI:67594) is a 3β-hydroxy-Δ5-steroid (CHEBI:1722)
stigmast-5-ene-3β,7α-diol (CHEBI:67594) is a 7α-hydroxy steroid (CHEBI:36843)
IUPAC Name 
(3β,7α)-stigmast-5-ene-3,7-diol
Synonym  Source
HydroxysitosterolChemIDplus
Registry NumbersSources
Reaxys:7001765Reaxys
CAS:34427-61-7ChemIDplus
Citations