Structure Database (LMSD)
Common Name
3alpha,7alpha,12alpha-Trihydroxy-5beta-24Z-cholesten-26-oic acid
Systematic Name
3α,7α,12α-Trihydroxy-5β-24Z-cholesten-26-oic acid
Synonyms
LM ID
LMST04030201
Formula
Exact Mass
Calculate m/z
448.318875
Sum Composition
Status
Active
3D model of 3alpha,7alpha,12alpha-Trihydroxy-5beta-24Z-cholesten-26-oic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
VXQOOUCCLSSSSV-DAKXIUMLSA-N
InChi (Click to copy)
InChI=1S/C27H44O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h7,15,17-24,28-30H,5-6,8-14H2,1-4H3,(H,31,32)/b16-7-/t15-,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/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)CC/C=C(\C(O)=O)/C)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])C[C@H](O)C1
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
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
4
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
464.89
Topological Polar Surface Area
97.99
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
5.25
Molar Refractivity
125.33
Admin
Created at
-
Updated at
-