Structure Database (LMSD)

Common Name
2,22-Dideoxyecdysone
Systematic Name
3β,14α,25-trihydroxy-5β-cholest-7-en-6-one
Synonyms
  • 2,22-bisdeoxyecdysone
LM ID
LMST01010561
Formula
C27H44O4
Exact Mass
Calculate m/z
432.32396
Sum Composition
ST 27:2;O4
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
Locusta migratoria (#7004)
Insecta (#50557)
Adult ovaries of Locusta migratoria contain the sequence of biosynthetic intermediates for ecdysone.,
Life Sci, 1978
Pubmed ID: 672451

String Representations

InChiKey (Click to copy)
CRCTVUFFBCIURJ-DJHAZVFJSA-N
InChi (Click to copy)
InChI=1S/C27H44O4/c1-17(7-6-11-24(2,3)30)19-10-14-27(31)21-16-23(29)22-15-18(28)8-12-25(22,4)20(21)9-13-26(19,27)5/h16-20,22,28,30-31H,6-15H2,1-5H3/t17-,18+,19-,20+,22+,25-,26-,27-/m1/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@H](C)CCCC(O)(C)C)[H])=O

Other Databases

KEGG ID
C16494
CHEBI ID
80530
PubChem CID
14017685

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 456.10
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 5.66
Molar Refractivity 123.90

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Created at
16th May 2023
Updated at
16th May 2023