Structure Database (LMSD)

Common Name
24-ketocholestanol
Systematic Name
24-oxo-5α-cholestan-3β-ol
Synonyms
LM ID
LMST01010297
Formula
C27H46O2
Exact Mass
Calculate m/z
402.34978
Sum Composition
ST 27:1;O2
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
Hippospongia (#119430)
Demospongiae (#6042)
Marine Sterols,
Nat Prod Rep, 1991

String Representations

InChiKey (Click to copy)
FXFASFPKXQZSRE-ATCMKXLTSA-N
InChi (Click to copy)
InChI=1S/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21+,22-,23+,24+,26+,27-/m1/s1
SMILES (Click to copy)
[C@]12(CC[C@@]3([H])C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCC(=O)C(C)C)CC[C@@]21[H])[H]

Other Databases

CHEBI ID
186670
PubChem CID
52931320

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 441.16
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 6.93
Molar Refractivity 119.98

Admin

Created at
-
Updated at
27th May 2021