Structure Database (LMSD)

Systematic Name
11β,12β-Dihydroxy-5β-cholan-24-oic Acid
Synonyms
LM ID
LMST04010386
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)
ASBYOUYQSVMWJM-WLRTZTAHSA-N
InChi (Click to copy)
InChI=1S/C24H40O4/c1-14(7-12-19(25)26)17-10-11-18-16-9-8-15-6-4-5-13-23(15,2)20(16)21(27)22(28)24(17,18)3/h14-18,20-22,27-28H,4-13H2,1-3H3,(H,25,26)/t14-,15+,16+,17-,18+,20-,21-,22-,23+,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])[C@@H](O)[C@@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])CC[C@]2([H])CCC1

Other Databases

CHEBI ID
193197
LIPIDBANK ID
BBA0670
PubChem CID
5284130

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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