Structure Database (LMSD)
Common Name
3alpha,7alpha,12alpha,23R-tetrahydroxy-5beta-cholan-24-oic acid
Systematic Name
3α,7α,12α,23R-tetrahydroxy-5β-cholan-24-oic acid
Synonyms
LM ID
LMST04030212
Formula
Exact Mass
Calculate m/z
424.28249
Sum Composition
Status
Active
3D model of 3alpha,7alpha,12alpha,23R-tetrahydroxy-5beta-cholan-24-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
References
Reference
Bile salts of vertebrates:
structural variation and possible evolutionary significance
Alan F. Hofmann, Lee R. Hagey, and Matthew D. Krasowski
J. Lipid Res. 2010 51:(2) 226-246
structural variation and possible evolutionary significance
Alan F. Hofmann, Lee R. Hagey, and Matthew D. Krasowski
J. Lipid Res. 2010 51:(2) 226-246
String Representations
InChiKey (Click to copy)
UJYLRDMHTJWIQW-VNOUJWGASA-N
InChi (Click to copy)
InChI=1S/C24H40O6/c1-12(8-19(27)22(29)30)15-4-5-16-21-17(11-20(28)24(15,16)3)23(2)7-6-14(25)9-13(23)10-18(21)26/h12-21,25-28H,4-11H2,1-3H3,(H,29,30)/t12-,13-,14-,15-,16+,17+,18-,19-,20+,21+,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)C[C@@H](O)C(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]2([H])C[C@H](O)C1
Other Databases
PubChem CID
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
-
Updated at
-