Structure Database (LMSD)

Common Name
Deoxyecrustecdysone
Systematic Name
(20R,22R)-3β,14,20,22,25-pentahydroxy-5β-cholest-7-en-6-one
Synonyms
  • 2-Deoxy-20-hydroxyecdysone
LM ID
LMST01010520
Formula
C27H44O6
Exact Mass
Calculate m/z
464.31379
Sum Composition
ST 27:2;O6
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Parablechnum minus (#393576)
Polypodiopsida (#241806)
Isolation of deoxyecrustecdysone, deoxyecdysone, and α-ecdysone from the fern Blechnum minus,
J. Chem. Soc. D, 1970

String Representations

InChiKey (Click to copy)
JNTQSSGVHLUIBL-GLPVALQZSA-N
InChi (Click to copy)
InChI=1S/C27H44O6/c1-23(2,31)10-9-22(30)26(5,32)21-8-13-27(33)18-15-20(29)19-14-16(28)6-11-24(19,3)17(18)7-12-25(21,27)4/h15-17,19,21-22,28,30-33H,6-14H2,1-5H3/t16-,17-,19-,21-,22+,24+,25+,26+,27+/m0/s1
SMILES (Click to copy)
C12=CC([C@]3([H])C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2(O)CC[C@@]1([C@](O)(C)[C@H](O)CCC(O)(C)C)[H])=O

Other Databases

PubChem CID
9912297

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 473.68
Topological Polar Surface Area 118.22
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 4.32
Molar Refractivity 127.77

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Created at
1st Jun 2022
Updated at
1st Jun 2022