Structure Database (LMSD)

Systematic Name
5β-Cholestane-3α,7α,12α,26-tetrol
Synonyms
  • 3alpha,7alpha,12alpha,26-tetrahydroxy-5beta-cholestane
LM ID
LMST04030014
Status
Active
Exact Mass
Calculate m/z
436.35526
Formula
C27H48O4
Abbrev
ST 27:0;O4
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

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

String Representations

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

References

Other Databases

KEGG ID
C05446
HMDB ID
HMDB0001231
CHEBI ID
17278
LIPIDBANK ID
BBA0316
PubChem CID
193321

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 461.38
Topological Polar Surface Area 80.92
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 5.53
Molar Refractivity 125.29

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Updated at
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