Structure Database (LMSD)
Common Name
3alpha,7alpha,16alpha-Trihydroxy-5beta-cholestan-26-oic acid
Systematic Name
3α,7α,16α-Trihydroxy-5β-cholestan-26-oic acid
Synonyms
LM ID
LMST04030206
Formula
Exact Mass
Calculate m/z
450.334525
Sum Composition
Status
Curated
3D model of 3alpha,7alpha,16alpha-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)
QZONSSHZQMQWEL-CQXSIBMESA-N
InChi (Click to copy)
InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)24-22(30)14-20-23-19(9-11-27(20,24)4)26(3)10-8-18(28)12-17(26)13-21(23)29/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)
C1[C@]2(C)[C@@]3([H])CC[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
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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