Structure Database (LMSD)
Common Name
3alpha,7alpha,12alpha-Trihydroxy-5beta-23E-cholestan-26-oic acid
Systematic Name
3α,7α,12α-Trihydroxy-5β-23E-cholestan-26-oic acid
Synonyms
LM ID
LMST04030199
Formula
Exact Mass
Calculate m/z
434.303225
Sum Composition
Status
Active
3D model of 3alpha,7alpha,12alpha-Trihydroxy-5beta-23E-cholestan-26-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)
QOSXDERODNPQLN-WAYHEFBISA-N
InChi (Click to copy)
InChI=1S/C26H42O5/c1-15(6-4-5-7-23(30)31)18-8-9-19-24-20(14-22(29)26(18,19)3)25(2)11-10-17(27)12-16(25)13-21(24)28/h4-5,15-22,24,27-29H,6-14H2,1-3H3,(H,30,31)/b5-4+/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/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=C/CC(=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
31
Rings
4
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
447.59
Topological Polar Surface Area
97.99
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
4.86
Molar Refractivity
120.71
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Created at
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Updated at
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