Structure Database (LMSD)

Systematic Name
5β-Chola-7,9(11)-dien-24-oic Acid
Synonyms
LM ID
LMST04010328
Formula
C24H36O2
Exact Mass
Calculate m/z
356.27153
Sum Composition
ST 24:3;O2
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)
RZERMLCGRJKRCR-OPZPEFFGSA-N
InChi (Click to copy)
InChI=1S/C24H36O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h9,13,16-17,19-20H,4-8,10-12,14-15H2,1-3H3,(H,25,26)/t16-,17+,19-,20+,23+,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)C3=CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC[C@@]4([H])C3=CC[C@]2([H])CCC1

Other Databases

CHEBI ID
188213
LIPIDBANK ID
BBA0612
PubChem CID
5284075

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 383.98
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 6.38
Molar Refractivity 105.82

Admin

Created at
-
Updated at
-