Structure Database (LMSD)

H H H H H OH HO H
Systematic Name
5β-Cholane-3α,24-diol
Synonyms
LM ID
LMST04010316
Formula
C24H42O2
Exact Mass
Calculate m/z
362.31848
Sum Composition
ST 24:0;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Bile acids and derivatives [ST04]
C24 bile acids, alcohols, and derivatives [ST0401]

String Representations

InChiKey (Click to copy)
ACKIMFUPMAASSZ-LYWYBQTLSA-N
InChi (Click to copy)
InChI=1S/C24H42O2/c1-16(5-4-14-25)20-8-9-21-19-7-6-17-15-18(26)10-12-23(17,2)22(19)11-13-24(20,21)3/h16-22,25-26H,4-15H2,1-3H3/t16-,17-,18-,19+,20-,21+,22+,23+,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCCO)CC[C@@]4([H])[C@]3([H])CC[C@]2([H])C[C@H](O)C1

References

Other Databases

CHEBI ID
187107
LIPIDBANK ID
BBA0513
PubChem CID
5284063

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 391.90
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 5.99
Molar Refractivity 107.71

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Created at
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Updated at
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