Structure Database (LMSD)
Systematic Name
3α,7α,12α,19-Tetrahydroxy-5β-cholan-24-oic Acid
Synonyms
LM ID
LMST04010126
Formula
Exact Mass
Calculate m/z
424.28249
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of
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
String Representations
InChiKey (Click to copy)
RFSKRKUKTCLIAV-OWXKUJNZSA-N
InChi (Click to copy)
InChI=1S/C24H40O6/c1-13(3-6-21(29)30)16-4-5-17-22-18(11-20(28)23(16,17)2)24(12-25)8-7-15(26)9-14(24)10-19(22)27/h13-20,22,25-28H,3-12H2,1-2H3,(H,29,30)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23-,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(CO)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC[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
30
Rings
4
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
424.42
Topological Polar Surface Area
118.22
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
6
logP
3.57
Molar Refractivity
113.48
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Created at
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Updated at
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