Structure Database (LMSD)

Systematic Name
5β-Cholestane-3α,7α,12α,25-tetrol
Synonyms
LM ID
LMST04030037
Formula
C27H48O4
Exact Mass
Calculate m/z
436.35526
Sum Composition
ST 27:0;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Bile acids and derivatives [ST04]
C27 bile acids, alcohols, and derivatives [ST0403]

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

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

Other Databases

HMDB ID
HMDB0000524
CHEBI ID
169973
LIPIDBANK ID
BBA0350
PubChem CID
5284211

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