Structure Database (LMSD)

Systematic Name
3α,5β-Dihydroxycholan-24-oic Acid
Synonyms
LM ID
LMST04010412
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)
SBXYHNSBJFYMBV-WKFNKOIDSA-N
InChi (Click to copy)
InChI=1S/C24H40O4/c1-15(4-7-21(26)27)18-5-6-19-17-9-13-24(28)14-16(25)8-12-23(24,3)20(17)10-11-22(18,19)2/h15-20,25,28H,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)CC[C@@]4([H])[C@]3([H])CC[C@]2(O)C[C@H](O)C1

Other Databases

LIPIDBANK ID
BBA0696
PubChem CID
5284155

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 5.19
Molar Refractivity 109.74

Admin

Created at
-
Updated at
-