Structure Database (LMSD)

Systematic Name
15α-Hydroxy-5β-cholan-24-oic Acid
Synonyms
LM ID
LMST04010343
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)
KXIKKNSMKRZLPY-AIJOBLPRSA-N
InChi (Click to copy)
InChI=1S/C24H40O3/c1-15(7-10-21(26)27)19-14-20(25)22-17-9-8-16-6-4-5-12-23(16,2)18(17)11-13-24(19,22)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])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)C[C@H](O)[C@@]4([H])[C@]3([H])CC[C@]2([H])CCC1

Other Databases

LIPIDBANK ID
BBA0627
PubChem CID
5284090

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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