Structure Database (LMSD)
Common Name
3alpha,7alpha,22S-trihydroxy-5alpha-cholestan-26-oic acid
Systematic Name
3α,7α,22S-trihydroxy-5α-cholestan-26-oic acid
Synonyms
LM ID
LMST04030184
Formula
Exact Mass
Calculate m/z
466.32944
Sum Composition
Status
Curated
3D model of 3alpha,7alpha,22S-trihydroxy-5alpha-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)
MDFNVHMQCZHMCN-PAHFLKEOSA-N
InChi (Click to copy)
InChI=1S/C27H46O6/c1-14(25(32)33)5-8-21(29)15(2)18-6-7-19-24-20(13-23(31)27(18,19)4)26(3)10-9-17(28)11-16(26)12-22(24)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+/m0/s1
SMILES (Click to copy)
C1C[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)[C@@H](O)CCC(C)C(O)=O)([H])CC4)C[C@@H]1O)C
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
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Created at
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Updated at
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