Structure Database (LMSD)

Systematic Name
6β,12α-Dihydroxy-5β-cholan-24-oic Acid
Synonyms
LM ID
LMST04010428
Formula
C24H40O4
Exact Mass
Calculate m/z
392.29266
Sum Composition
ST 24:1;O4
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)
LQKJAOUNQQFWQV-BDGPYREGSA-N
InChi (Click to copy)
InChI=1S/C24H40O4/c1-14(7-10-22(27)28)16-8-9-17-15-12-20(25)18-6-4-5-11-23(18,2)19(15)13-21(26)24(16,17)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18+,19+,20-,21+,23+,24-/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)CCC(O)=O)CC[C@@]4([H])[C@]3([H])C[C@@H](O)[C@]2([H])CCC1

Other Databases

LIPIDBANK ID
BBA0712
PubChem CID
5284170

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 406.84
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 5.05
Molar Refractivity 109.67

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Updated at
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