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3-dehydroecdysone

Properties

Image

Occurences in reactions

MNX_ID

MNXM2610

	#reac
in my sandbox	0
in MNXref (generic)	6
in models (compartimentalized)	0

formula

C₂₇H₄₂O₆

charge

mass

462.61878

reference

chebi:17058

InChIKey

GDSSFVCRVUQMRG-OSCDMYCUSA-N

InChI

InChI=1S/C27H42O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,23,28,31-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,23-,25+,26+,27+/m0/s1

SMILES

C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4CC(=O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:17058 chebi:17058	3-dehydroecdysone (22R)-2beta,14,22,25-tetrahydroxy-5beta-cholest-7-ene-3,6-dione (2beta,5beta,22R)-2,14,22,25-tetrahydroxy-cholest-7-ene-3,6-dione 3-Dehydroecdysone
kegg.compound:C02513 keggC:C02513	3-Dehydroecdysone
seed.compound:cpd01652 seedM:cpd01652	3-Dehydroecdysone 3-dehydroecdysone
metacyc.compound:CPD-331 metacycM:CPD-331	3-dehydroecdysone
lipidmaps:LMST01010172 lipidmapsM:LMST01010172	3-dehydroecdysone (22R)-2beta,14,22,25-tetrahydroxy-5beta-cholest-7-ene-3,6-dione (2beta,5beta,22R)-2,14,22,25-tetrahydroxy-cholest-7-ene-3,6-dione 3-Dehydroecdysone 3-dehydroecdysone
chebi:11780 chebi:1486 chebi:19996 keggC:M_C02513 seedM:M_cpd01652	secondary/obsolete/fantasy identifier