Structure Database (LMSD)

Common Name
5beta-cholestanone
Systematic Name
5β-cholestan-3-one
Synonyms
  • 5beta-Cholestan-3-one
  • 5beta-cholestan-3-one
  • Coprostan-3-one
LM ID
LMST01010205
Formula
C27H46O
Exact Mass
Calculate m/z
386.354865
Sum Composition
ST 27:1;O
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]

String Representations

InChiKey (Click to copy)
PESKGJQREUXSRR-JDIFZLMISA-N
InChi (Click to copy)
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20-,22+,23-,24+,25+,26+,27-/m1/s1
SMILES (Click to copy)
C1CC(=O)C[C@@]2([H])CC[C@]3([H])[C@@]([H])([C@]21C)CC[C@]1(C)[C@@]([H])([C@H](C)CCCC(C)C)CC[C@]13[H]

Other Databases

KEGG ID
C03091
HMDB ID
HMDB0011182
CHEBI ID
16074
PubChem CID
92132
SwissLipids ID
SLM:000485358

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 432.37
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 7.68
Molar Refractivity 118.08

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Created at
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Updated at
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