Structure Database (LMSD)

Systematic Name
5β-Cholestane-3α,12α-diol
Synonyms
LM ID
LMST04030111
Formula
C27H48O2
Exact Mass
Calculate m/z
404.36543
Sum Composition
ST 27:0;O2
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]

String Representations

InChiKey (Click to copy)
XXGBPWONQCELLQ-QLSUIZBQSA-N
InChi (Click to copy)
InChI=1S/C27H48O2/c1-17(2)7-6-8-18(3)22-11-12-23-21-10-9-19-15-20(28)13-14-26(19,4)24(21)16-25(29)27(22,23)5/h17-25,28-29H,6-16H2,1-5H3/t18-,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)C)CC[C@@]4([H])[C@]3([H])CC[C@]2([H])C[C@H](O)C1

Other Databases

CHEBI ID
186612
LIPIDBANK ID
BBA0437
PubChem CID
5284269

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 443.80
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 7.01
Molar Refractivity 121.49

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Updated at
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