Structure Database (LMSD)
Systematic Name
3α,7α,12α-trihydroxy-5β-cholestan-26-oic acid
Synonyms
- 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoic acid
- 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoate
LM ID
LMST04030001
Formula
Exact Mass
Calculate m/z
450.334525
Sum Composition
Status
Active
3D model of
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)
CNWPIIOQKZNXBB-VCVMUKOKSA-N
InChi (Click to copy)
InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)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)
[C@]12([C@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@@]([H])([C@@](C)([H])CCCC(C)C(=O)O)CC[C@@]21[H])[H]
References
Other Databases
KEGG ID
HMDB ID
CHEBI ID
LIPIDBANK ID
BBA0368
PubChem CID
Cayman ID
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
Admin
Created at
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Updated at
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