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:

plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.

metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.

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
sitostanetriol	ChEBI
5α,6β-dihydroxysitosterol	ChEBI

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

Citations