Structure Database (LMSD)

Systematic Name
5α-Cholestane-3α,7α,16α,26-tetrol
Synonyms
LM ID
LMST04030002
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
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]
Bile acids and derivatives [ST04]
C27 bile acids, alcohols, and derivatives [ST0403]

String Representations

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

References

Other Databases

CHEBI ID
186969
LIPIDBANK ID
BBA0304
PubChem CID
5284182

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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