stigmastane-3beta,5alpha,6beta-triol (CHEBI:67593)

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CHEBI:67593 - stigmastane-3β,5α,6β-triol

ChEBI ID	CHEBI:67593
ChEBI Name	stigmastane-3β,5α,6β-triol
Stars
ASCII Name	stigmastane-3beta,5alpha,6beta-triol
Definition	A 3β-hydroxy steroid that is stigmastane substituted by hydroxy groups at positions 3, 5 and 6 (the 3β,5α,6β stereoisomer). It has been isolated from the roots of Breynia fruticosa.
Last Modified	5 December 2013
Downloads	Molfile

Formula	C29H52O3
Net Charge	0
Average Mass	448.732
Monoisotopic Mass	448.39165
SMILES	[H][C@@]12C[C@@H](O)[C@@]3(O)C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)CC[C@@H](CC)C(C)C
InChI	InChI=1S/C29H52O3/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26(31)29(32)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-26,30-32H,7-17H2,1-6H3/t19-,20-,21+,22+,23-,24+,25+,26-,27-,28-,29+/m1/s1
InChIKey	VGSSUFQMXBFFTM-METNKUIYSA-N

Species of Metabolite	Component	Source	Comments
Breynia fruticosa (ncbitaxon:296042)	root (BTO:0001188)	PubMed (21428418)	90% Methanolic extract of air-dried, crushed roots.

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)
	stigmastane-3β,5α,6β-triol (CHEBI:67593) has parent hydride stigmastane (CHEBI:26773)
	stigmastane-3β,5α,6β-triol (CHEBI:67593) has role metabolite (CHEBI:25212)
	stigmastane-3β,5α,6β-triol (CHEBI:67593) has role plant metabolite (CHEBI:76924)
	stigmastane-3β,5α,6β-triol (CHEBI:67593) is a 3β-hydroxy steroid (CHEBI:36836)
	stigmastane-3β,5α,6β-triol (CHEBI:67593) is a 5α-hydroxy steroid (CHEBI:38194)
	stigmastane-3β,5α,6β-triol (CHEBI:67593) is a 6β-hydroxy steroid (CHEBI:36851)
	stigmastane-3β,5α,6β-triol (CHEBI:67593) is a triol (CHEBI:27136)

IUPAC Name
(3β,5α,6β)-stigmastane-3,5,6-triol

Synonyms	Source
5α,6β-dihydroxysitosterol	ChEBI
sitostanetriol	ChEBI

Registry Numbers	Sources
Reaxys:3216172	Reaxys
CAS:20835-91-0	ChemIDplus

Citations