Structure Database (LMSD)
Systematic Name
3α,6α,7β,12α-Tetrahydroxy-5β-cholan-24-oic Acid
Synonyms
LM ID
LMST04010119
Formula
Exact Mass
Calculate m/z
424.28249
Sum Composition
Status
Active
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)
COCMFMBNEAMQMA-FOKRCTQASA-N
InChi (Click to copy)
InChI=1S/C24H40O6/c1-12(4-7-19(27)28)14-5-6-15-20-16(11-18(26)24(14,15)3)23(2)9-8-13(25)10-17(23)21(29)22(20)30/h12-18,20-22,25-26,29-30H,4-11H2,1-3H3,(H,27,28)/t12-,13-,14-,15+,16+,17+,18+,20+,21-,22-,23-,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@@H](O)[C@H](O)[C@]2([H])C[C@H](O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
4
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
424.42
Topological Polar Surface Area
118.22
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
6
logP
3.57
Molar Refractivity
113.48
Admin
Created at
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Updated at
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