Structure Database (LMSD)

Systematic Name
5β-Cholestane-3α,7α,12α,25-tetrol
Synonyms
LM ID
LMST04030037
Status
Active
Exact Mass
Calculate m/z
436.35526
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
NTIXPPFPXLYJCT-RNUSRIHUSA-N
InChi (Click to copy)
InChI=1S/C27H48O4/c1-16(7-6-11-25(2,3)31)19-8-9-20-24-21(15-23(30)27(19,20)5)26(4)12-10-18(28)13-17(26)14-22(24)29/h16-24,28-31H,6-15H2,1-5H3/t16-,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(O)(C)C)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])C[C@H](O)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Bile alcohol profiles in bile, urine, and feces of a patient with cerebrotendinous xanthomatosis.,
J Biochem, 1986
Pubmed ID: 3700361
Alligator mississippiensis (#8496)
Biliary bile acids, bile alcohols, and sterols of Alligator mississippiensis.,
J Lipid Res, 1980
Pubmed ID: 7354247

Other Databases

HMDB ID
CHEBI ID
LIPIDBANK ID
BBA0350
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 461.38
Topological Polar Surface Area 80.92
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 5.67
Molar Refractivity 125.36

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Created at
-
Updated at
31st May 2022