Structure Database (LMSD)
Common Name
3alpha,7alpha,12alpha,16alpha-Tetrahydroxy-5beta-cholestan-26-oic acid
Systematic Name
3α,7α,12α,16α-Tetrahydroxy-5β-cholestan-26-oic acid
Synonyms
LM ID
LMST04030210
Formula
Exact Mass
Calculate m/z
466.32944
Sum Composition
Status
Curated
3D model of 3alpha,7alpha,12alpha,16alpha-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
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)
RZONGASFCUAARL-FQOXINNRSA-N
InChi (Click to copy)
InChI=1S/C27H46O6/c1-14(6-5-7-15(2)25(32)33)24-21(30)12-19-23-18(13-22(31)27(19,24)4)26(3)9-8-17(28)10-16(26)11-20(23)29/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@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(C)C(=O)O)[C@H](O)C[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
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
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Created at
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Updated at
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