Structure Database (LMSD)
Common Name
(25R)-1beta,3alpha,7alpha-trihydroxy-5beta-cholestan-26-oic acid
Systematic Name
(25R)-1β,3α,7α-trihydroxy-5β-cholestan-26-oic acid
Synonyms
LM ID
LMST04030188
Formula
Exact Mass
Calculate m/z
450.334525
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of (25R)-1beta,3alpha,7alpha-trihydroxy-5beta-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)
JJLSUOWVAMDAIX-NRKUIWSNSA-N
InChi (Click to copy)
InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(10-11-26(19,20)3)27(4)17(13-22(24)29)12-18(28)14-23(27)30/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16-,17+,18+,19-,20+,21+,22-,23-,24+,26-,27+/m1/s1
SMILES (Click to copy)
[C@]12([C@H](O)C[C@]3([H])C[C@H](O)C[C@@H](O)[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCC[C@@H](C)C(=O)O)CC[C@@]21[H])[H]
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
4
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
467.53
Topological Polar Surface Area
97.99
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
5.33
Molar Refractivity
125.35
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Created at
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Updated at
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