Structure Database (LMSD)
Common Name
3alpha,12alpha,22S-Trihydroxy-5beta-cholestan-26-oic acid
Systematic Name
3α,12α,22S-Trihydroxy-5β-cholestan-26-oic acid
Synonyms
LM ID
LMST04030203
Formula
Exact Mass
Calculate m/z
450.334525
Sum Composition
Status
Active
3D model of 3alpha,12alpha,22S-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)
NKHARVSPBOBBTD-SDYQWKDTSA-N
InChi (Click to copy)
InChI=1S/C27H46O5/c1-15(25(31)32)5-10-23(29)16(2)20-8-9-21-19-7-6-17-13-18(28)11-12-26(17,3)22(19)14-24(30)27(20,21)4/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15?,16-,17+,18+,19-,20+,21-,22-,23-,24-,26-,27+/m0/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@@H](O)CCC(C)C(O)=O)CC[C@@]4([H])[C@]3([H])CC[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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