Structure Database (LMSD)
Common Name
3-dehydroecdysone
Systematic Name
(22R)-2β,14,22,25-tetrahydroxy-5β-cholest-7-ene-3,6-dione
Synonyms
- (2beta,5beta,22R)-2,14,22,25-tetrahydroxy-cholest-7-ene-3,6-dione
- 3-Dehydroecdysone
- 3-dehydroecdysone
LM ID
LMST01010172
Formula
Exact Mass
Calculate m/z
462.29814
Sum Composition
Status
Active
3D model of 3-dehydroecdysone
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
GDSSFVCRVUQMRG-OSCDMYCUSA-N
InChi (Click to copy)
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 (Click to copy)
C12=CC([C@]3([H])CC(=O)[C@@H](O)C[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2(O)CC[C@@]1([C@H](C)[C@H](O)CCC(O)(C)C)[H])=O
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Calliphora vicina
(#7373)
Insecta
(#50557)
[3-Dehydroecdyson, a metabolic product of ecdysons in the blowfly Calliphora erythrocephala Meigen],
Hoppe Seylers Z Physiol Chem, 1972
Hoppe Seylers Z Physiol Chem, 1972
Pubmed ID:
4649850
Calliphora vicina
(#7373)
Insecta
(#50557)
[3-Dehydroecdyson, a metabolic product of ecdysons in the blowfly Calliphora erythrocephala Meigen],
Hoppe Seylers Z Physiol Chem, 1972
Hoppe Seylers Z Physiol Chem, 1972
Pubmed ID:
4649850
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
4
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
471.04
Topological Polar Surface Area
115.06
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
6
logP
4.09
Molar Refractivity
126.19
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Created at
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Updated at
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