Structure Database (LMSD)
Systematic Name
3α,7α,19-Trihydroxy-5β-cholan-24-oic Acid
Synonyms
LM ID
LMST04010256
Formula
Exact Mass
Calculate m/z
408.287575
Sum Composition
Status
Curated
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)
QLFFNECDRSZZAG-YLWBBORCSA-N
InChi (Click to copy)
InChI=1S/C24H40O5/c1-14(3-6-21(28)29)17-4-5-18-22-19(8-9-23(17,18)2)24(13-25)10-7-16(26)11-15(24)12-20(22)27/h14-20,22,25-27H,3-13H2,1-2H3,(H,28,29)/t14-,15+,16-,17-,18+,19+,20-,22+,23-,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(CO)[C@@]3([H])CC[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
29
Rings
4
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
415.63
Topological Polar Surface Area
97.99
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
4.31
Molar Refractivity
111.57
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Created at
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Updated at
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