Structure Database (LMSD)
Common Name
2,14,22,25-tetradeoxyecdysone
Systematic Name
3β-hydroxy-5β-cholest-7-en-6-one
Synonyms
LM ID
LMST01010560
Formula
Exact Mass
Calculate m/z
400.33413
Sum Composition
Status
Active
3D model of 2,14,22,25-tetradeoxyecdysone
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)
AVFLDWQHIWZEHL-LJFHHSMUSA-N
InChi (Click to copy)
InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h16-19,21-24,28H,6-15H2,1-5H3/t18-,19+,21-,22+,23+,24+,26-,27-/m1/s1
SMILES (Click to copy)
C1[C@@]2(C)[C@]([H])(C(=O)C=C3[C@]2([H])CC[C@@]2(C)[C@@]3([H])CC[C@]2([H])[C@@H](CCCC(C)C)C)C[C@@H](O)C1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Peniocereus greggii
(#336131)
Magnoliopsida
(#3398)
Arizona flora: The sterols of Peniocereus greggii,
Phytochemistry, 1969
Phytochemistry, 1969
Locusta migratoria
(#7004)
Insecta
(#50557)
Adult ovaries of Locusta migratoria contain the sequence of biosynthetic intermediates for ecdysone.,
Life Sci, 1978
Life Sci, 1978
Pubmed ID:
672451
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
4
Aromatic Rings
Rotatable Bonds
5
Van der Waals Molecular Volume
438.52
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
6.85
Molar Refractivity
119.95
Admin
Created at
16th May 2023
Updated at
16th May 2023