Structure Database (LMSD)

H H H HO O H
Common Name
15-ketocholestene
Systematic Name
3β-hydroxy-5α-cholest-8(14)-en-15-one
Synonyms
LM ID
LMST01010269
Formula
C27H44O2
Exact Mass
Calculate m/z
400.33413
Sum Composition
ST 27:2;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
LINVVMHRTUSXHL-GGVPDPBRSA-N
InChi (Click to copy)
InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)23-16-24(29)25-21-10-9-19-15-20(28)11-13-26(19,4)22(21)12-14-27(23,25)5/h17-20,22-23,28H,6-16H2,1-5H3/t18-,19+,20+,22+,23-,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(=O)C4=C3CC[C@@]2([H])C[C@@H](O)C1

References

Other Databases

CHEBI ID
61829
PubChem CID
10046567

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 438.52
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 7.00
Molar Refractivity 120.02

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Created at
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Updated at
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