CHEBI:19566 - 2-deoxyecdysone

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ChEBI Name 2-deoxyecdysone
ChEBI ID CHEBI:19566
Definition A 3β-hydroxy steroid that is 5β-cholestane containing a double bond between positions 7 and 8, and substituted by an oxo group at position 6 and by hydroxy groups at the 3β, 14α, 22 pro-R and 25 positions.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C27H44O5
Net Charge 0
Average Mass 448.63526
Monoisotopic Mass 448.31887
InChI InChI=1S/C27H44O5/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/h15-19,21-22,28-29,31-32H,6-14H2,1-5H3/t16-,17-,18+,19-,21-,22+,25+,26+,27+/m0/s1
InChIKey CRAPXAGGASWTPU-VQOIUDCISA-N
SMILES [H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)(C)O
ChEBI Ontology
Outgoing 2-deoxyecdysone (CHEBI:19566) has functional parent ecdysone (CHEBI:16688)
2-deoxyecdysone (CHEBI:19566) has parent hydride 5β-cholestane (CHEBI:35517)
2-deoxyecdysone (CHEBI:19566) is a 14α-hydroxy steroid (CHEBI:36861)
2-deoxyecdysone (CHEBI:19566) is a 22-hydroxy steroid (CHEBI:36863)
2-deoxyecdysone (CHEBI:19566) is a 25-hydroxy steroid (CHEBI:36864)
2-deoxyecdysone (CHEBI:19566) is a 3β-hydroxy steroid (CHEBI:36836)
2-deoxyecdysone (CHEBI:19566) is a 6-oxo steroid (CHEBI:36883)
2-deoxyecdysone (CHEBI:19566) is a enone (CHEBI:51689)
2-deoxyecdysone (CHEBI:19566) is conjugate acid of 2-deoxyecdysone 22-phosphate(2−) (CHEBI:147386)
Incoming 2-deoxyecdysone 22-phosphate(2−) (CHEBI:147386) is conjugate base of 2-deoxyecdysone (CHEBI:19566)
IUPAC Name
(22R)-3β,14,22,25-tetrahydroxy-5β-cholest-7-en-6-one
Synonyms Sources
2-Deoxy-alpha-ecdysone ChemIDplus
2-deoxyecdysone UniProt
Manual Xref Database
C16495 KEGG COMPOUND
View more database links
Registry Numbers Types Sources
31575-91-4 CAS Registry Number ChemIDplus
5311326 Reaxys Registry Number Reaxys
Last Modified
06 November 2017