Structure Database (LMSD)
Common Name
Dinor-alpha-muricholic acid
Systematic Name
24-dinor-3α,6β,7α-trihydroxy-5β-cholan-22-oic acid
Synonyms
LM ID
LMST04050012
Formula
Exact Mass
Calculate m/z
380.256275
Sum Composition
Status
Active
3D model of Dinor-alpha-muricholic 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)
SNROUEKOYOUQNB-PJFKWEMDSA-N
InChi (Click to copy)
InChI=1S/C22H36O5/c1-11(20(26)27)13-4-5-14-17-15(7-9-21(13,14)2)22(3)8-6-12(23)10-16(22)18(24)19(17)25/h11-19,23-25H,4-10H2,1-3H3,(H,26,27)/t11-,12+,13+,14-,15-,16-,17-,18-,19-,21+,22+/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)C(=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
27
Rings
4
Aromatic Rings
0
Rotatable Bonds
2
Van der Waals Molecular Volume
381.03
Topological Polar Surface Area
97.99
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
3.53
Molar Refractivity
102.34
Admin
Created at
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Updated at
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