Structure Database (LMSD)

Common Name
3,5-cholestadien-7-one
Systematic Name
cholesta-3,5-dien-7-one
Synonyms
  • 7-keto-3,5-cholestadiene
LM ID
LMST01010058
Formula
C27H42O
Exact Mass
Calculate m/z
382.323565
Sum Composition
ST 27:3;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
AUTOXIDATION OF STEROLS IN COLLOIDAL AQUEOUS SOLUTION: THE NATURE OF THE PRODUCTS FORMED FROM CHOLESTEROL,
J Biol Chem, 1941

String Representations

InChiKey (Click to copy)
TTXJJFWWNDJDNR-CZRUWHASSA-N
InChi (Click to copy)
InChI=1S/C27H42O/c1-18(2)9-8-10-19(3)21-12-13-22-25-23(14-16-27(21,22)5)26(4)15-7-6-11-20(26)17-24(25)28/h6,11,17-19,21-23,25H,7-10,12-16H2,1-5H3/t19-,21-,22+,23+,25+,26+,27-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(C)C)CC[C@@]4([H])[C@]3([H])C(=O)C=C2C=CC1

Other Databases

LIPIDBANK ID
SST9043
PubChem CID
5283627
Cayman ID
34320

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 427.09
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 7.37
Molar Refractivity 117.96

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Created at
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Updated at
16th Jan 2024