(22E,24R)-3beta,5alpha,9alpha-trihydroxyergosta-7,22-dien-6-one (CHEBI:70335)

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CHEBI:70335 - (22E,24R)-3β,5α,9α-trihydroxyergosta-7,22-dien-6-one

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ChEBI ID	CHEBI:70335
ChEBI Name	(22E,24R)-3β,5α,9α-trihydroxyergosta-7,22-dien-6-one
Stars
ASCII Name	(22E,24R)-3beta,5alpha,9alpha-trihydroxyergosta-7,22-dien-6-one
Definition	An ergostanoid that is (22E)-ergosta-7,22-diene substituted by hydroxy groups at positions 3, 5 and 9 and an oxo group at position 6 (the 3β,5α stereoisomer). It has been isolated from Aspergillus ochraceus.
Last Modified	6 February 2018
Downloads	Molfile

Formula	C28H44O4
Net Charge	0
Average Mass	444.656
Monoisotopic Mass	444.32396
SMILES	[H][C@@]12CC[C@]([H])([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]1(C)CC[C@@]1(O)C2=CC(=O)[C@@]2(O)C[C@@H](O)CC[C@]12C
InChI	InChI=1S/C28H44O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h7-8,15,17-22,29,31-32H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,21+,22-,25+,26+,27+,28-/m0/s1
InChIKey	GUERPVMWCQXYEU-IHEPTZRRSA-N

Species of Metabolite	Component	Source	Comments
Aspergillus ochraceus (ncbitaxon:40380)	mycelium (BTO:0001436)	PubMed (21043476)	MeOH(mycelia) & EtOAc(broth) extract of an endophytic fungus isolated from Sargassum kjellmanianum Strain: EN 31

Roles Classification

Biological Role:

Aspergillus metabolite Any fungal metabolite produced during a metabolic reaction in the mould, Aspergillus .

ChEBI Ontology

Outgoing Relation(s)
	(22E,24R)-3β,5α,9α-trihydroxyergosta-7,22-dien-6-one (CHEBI:70335) has role Aspergillus metabolite (CHEBI:76956)
	(22E,24R)-3β,5α,9α-trihydroxyergosta-7,22-dien-6-one (CHEBI:70335) is a 3β-hydroxy steroid (CHEBI:36836)
	(22E,24R)-3β,5α,9α-trihydroxyergosta-7,22-dien-6-one (CHEBI:70335) is a 5α-hydroxy steroid (CHEBI:38194)
	(22E,24R)-3β,5α,9α-trihydroxyergosta-7,22-dien-6-one (CHEBI:70335) is a 6-oxo steroid (CHEBI:36883)
	(22E,24R)-3β,5α,9α-trihydroxyergosta-7,22-dien-6-one (CHEBI:70335) is a 9-hydroxy steroid (CHEBI:63644)
	(22E,24R)-3β,5α,9α-trihydroxyergosta-7,22-dien-6-one (CHEBI:70335) is a ergostanoid (CHEBI:50403)
	(22E,24R)-3β,5α,9α-trihydroxyergosta-7,22-dien-6-one (CHEBI:70335) is a tertiary α-hydroxy ketone (CHEBI:139592)

IUPAC Name
(3β,5α,22E)-3,5,9-trihydroxyergosta-7,22-dien-6-one

Registry Numbers	Sources
Reaxys:5159144	Reaxys

Citations