Structure Database (LMSD)
Systematic Name
(22E)-3α,7β-Dihydroxy-5β-chol-22-en-24-oic Acid
Synonyms
LM ID
LMST04010229
Formula
Exact Mass
Calculate m/z
390.277011
Sum Composition
Status
Curated
3D model of
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)
BXUVIKFICAYYEQ-APOROQGKSA-N
InChi (Click to copy)
InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h4,7,14-20,22,25-26H,5-6,8-13H2,1-3H3,(H,27,28)/b7-4+/t14-,15+,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)/C=C/C(O)=O)CC[C@@]4([H])[C@]3([H])[C@@H](O)C[C@]2([H])C[C@H](O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
28
Rings
4
Aromatic Rings
0
Rotatable Bonds
3
Van der Waals Molecular Volume
404.20
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
4.83
Molar Refractivity
109.58
Admin
Created at
-
Updated at
-