Structure Database (LMSD)
Common Name
7alpha-hydroxy-3-oxocholest-4-en-27-oic acid
Systematic Name
7α-hydroxy-3-oxocholest-4-en-26-oic acid
Synonyms
LM ID
LMST04030149
Formula
Exact Mass
Calculate m/z
430.30831
Sum Composition
Status
Curated
3D model of 7alpha-hydroxy-3-oxocholest-4-en-27-oic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
SATGKQGFUDXGAX-MYWFJNCASA-N
InChi (Click to copy)
InChI=1S/C27H42O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h14,16-17,20-24,29H,5-13,15H2,1-4H3,(H,30,31)/t16-,17?,20-,21+,22+,23-,24+,26+,27-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(C)C(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)CC2=CC(=O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
4
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
453.46
Topological Polar Surface Area
74.60
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
5.92
Molar Refractivity
121.92
Admin
Created at
-
Updated at
22nd Feb 2021