Structure Database (LMSD)
Common Name
(25R)-1beta,3alpha,7alpha,12alpha-tetrahydroxy-5beta-cholestan-26-oic acid
Systematic Name
(25R)-1β,3α,7α,12α-tetrahydroxy-5β-cholestan-26-oic acid
Synonyms
LM ID
LMST04030189
Formula
Exact Mass
Calculate m/z
466.32944
Sum Composition
Status
Active
3D model of (25R)-1beta,3alpha,7alpha,12alpha-tetrahydroxy-5beta-cholestan-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)
HQMODQLSLMTEGC-IFZHESNGSA-N
InChi (Click to copy)
InChI=1S/C27H46O6/c1-14(6-5-7-15(2)25(32)33)18-8-9-19-24-20(13-23(31)27(18,19)4)26(3)16(11-21(24)29)10-17(28)12-22(26)30/h14-24,28-31H,5-13H2,1-4H3,(H,32,33)/t14-,15-,16-,17+,18-,19+,20+,21-,22-,23+,24+,26+,27-/m1/s1
SMILES (Click to copy)
C1[C@@H](O)[C@]2([C@@]([H])(C[C@@H](O)[C@@]3([H])[C@@]4([H])[C@](C)([C@@H](O)C[C@]23[H])[C@]([C@H](C)CCC[C@@H](C)C(O)=O)([H])CC4)C[C@@H]1O)C
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
33
Rings
4
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
476.32
Topological Polar Surface Area
118.22
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
6
logP
4.59
Molar Refractivity
127.26
Admin
Created at
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Updated at
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