Structure Database (LMSD)

Systematic Name
11β-Hydroxy-5β-cholan-24-oic Acid
Synonyms
LM ID
LMST04010397
Formula
C24H40O3
Exact Mass
Calculate m/z
376.297745
Sum Composition
ST 24:1;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)
UQMYSCPTGQUMHJ-LWSZMBQKSA-N
InChi (Click to copy)
InChI=1S/C24H40O3/c1-15(7-12-21(26)27)18-10-11-19-17-9-8-16-6-4-5-13-23(16,2)22(17)20(25)14-24(18,19)3/h15-20,22,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17+,18-,19+,20+,22-,23+,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])[C@@H](O)C[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

LIPIDBANK ID
BBA0681
PubChem CID
5284141

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 398.05
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 5.79
Molar Refractivity 107.77

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Created at
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Updated at
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