Structure Database (LMSD)

Systematic Name
5β-cholestane
Synonyms
LM ID
LMST01010085
Status
Active
Exact Mass
Calculate m/z
372.3756
Formula
C27H48
Abbrev
ST 27:0
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
XIIAYQZJNBULGD-CJPSHIORSA-N
InChi (Click to copy)
InChI=1S/C27H48/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h19-25H,6-18H2,1-5H3/t20-,21+,22+,23-,24+,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])CC[C@]2([H])CCC1

References

Other Databases

CHEBI ID
35517
LIPIDBANK ID
SST0167
PubChem CID
5283630

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 426.22
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 8.50
Molar Refractivity 117.69

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Created at
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Updated at
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