Structure Database (LMSD)

Systematic Name
(22E)-1α,3β-Dihydroxychola-5,16,22-trien-24-oic Acid
Synonyms
LM ID
LMST04010342
Status
Active
Exact Mass
Calculate m/z
386.24571
Formula
C24H34O4
Abbrev
ST 24:4;O4
Show lipids differing only in stereochemistry/bond geometry
Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

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)
QKMUYLAFPCTBBC-GYMAPVEQSA-N
InChi (Click to copy)
InChI=1S/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)13-21(26)24(15,3)20(17)10-11-23(18,19)2/h4-5,7,9,14,16-17,19-21,25-26H,6,8,10-13H2,1-3H3,(H,27,28)/b9-4+/t14-,16-,17+,19+,20+,21+,23-,24+/m1/s1
SMILES (Click to copy)
[C@@H]1(O)[C@]2(C)[C@@]3([H])CC[C@]4(C)C([C@]([H])(C)/C=C/C(O)=O)=CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1

References

Other Databases

CHEBI ID
173185
LIPIDBANK ID
BBA0626
PubChem CID
5284089

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 398.92
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 4.67
Molar Refractivity 109.53

Admin

Created at
-
Updated at
-