3-dehydro-2-deoxyecdysone (CHEBI:80532)

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:80532 - 3-dehydro-2-deoxyecdysone

ChEBI ID	CHEBI:80532
ChEBI Name	3-dehydro-2-deoxyecdysone
Stars
Definition	A 3-oxo steroid that is 2-deoxyecdysone in which the 3-hydroxy group is replaced by an oxo group.
Last Modified	7 October 2024
Downloads	Molfile

Formula	C27H42O5
Net Charge	0
Average Mass	446.628
Monoisotopic Mass	446.30322
SMILES	[H][C@@]12CC(=O)CC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@](O)(CC[C@]3([H])[C@H](C)[C@H](O)CCC(C)(C)O)C1=CC2=O
InChI	InChI=1S/C27H42O5/c1-16(22(29)9-10-24(2,3)31)18-8-13-27(32)20-15-23(30)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-16,18-19,21-22,29,31-32H,6-14H2,1-5H3/t16-,18+,19-,21-,22+,25+,26+,27+/m0/s1
InChIKey	PDQPHVPWJVSDEA-IHTFJKPZSA-N

Species of Metabolite	Component	Source	Comments
Locusta migratoria (ncbitaxon:7004)	-	DOI (10.1016/S0040-4020(01)88689-0)
Amblyomma americanum (ncbitaxon:6943)	-	PubMed (30290999)

Roles Classification

Biological Roles:

rat metabolite Any mammalian metabolite produced during a metabolic reaction in rat (Rattus norvegicus).

animal metabolite Any eukaryotic metabolite produced during a metabolic reaction in animals that include diverse creatures from sponges, insects to mammals.

ChEBI Ontology

Outgoing Relation(s)
	3-dehydro-2-deoxyecdysone (CHEBI:80532) has parent hydride 5β-cholestane (CHEBI:35517)
	3-dehydro-2-deoxyecdysone (CHEBI:80532) has role animal metabolite (CHEBI:75767)
	3-dehydro-2-deoxyecdysone (CHEBI:80532) has role rat metabolite (CHEBI:86264)
	3-dehydro-2-deoxyecdysone (CHEBI:80532) is a 14α-hydroxy steroid (CHEBI:36861)
	3-dehydro-2-deoxyecdysone (CHEBI:80532) is a 22-hydroxy steroid (CHEBI:36863)
	3-dehydro-2-deoxyecdysone (CHEBI:80532) is a 25-hydroxy steroid (CHEBI:36864)
	3-dehydro-2-deoxyecdysone (CHEBI:80532) is a 3-oxo steroid (CHEBI:47788)
	3-dehydro-2-deoxyecdysone (CHEBI:80532) is a 6-oxo steroid (CHEBI:36883)

IUPAC Name
(22R)-14,22,25-trihydroxy-5β-cholest-7-ene-3,6-dione

UniProt Name	Source
3-dehydro-2-deoxyecdysone	UniProt

Manual Xrefs	Databases
C16497	KEGG COMPOUND

Citations