Structure Database (LMSD)

Systematic Name
5β-Cholane-3α,6α,24-triol
Synonyms
LM ID
LMST04010310
Formula
C24H42O3
Exact Mass
Calculate m/z
378.313395
Sum Composition
ST 24:0;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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)
QURUUUBBQMXRPI-KUEYJUPNSA-N
InChi (Click to copy)
InChI=1S/C24H42O3/c1-15(5-4-12-25)18-6-7-19-17-14-22(27)21-13-16(26)8-10-24(21,3)20(17)9-11-23(18,19)2/h15-22,25-27H,4-14H2,1-3H3/t15-,16-,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])C[C@H](O)[C@]2([H])C[C@H](O)C1

Other Databases

CHEBI ID
188017
LIPIDBANK ID
BBA0486
PubChem CID
5284059

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 400.69
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 5.24
Molar Refractivity 109.61

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Created at
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Updated at
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