Structure Database (LMSD)
Systematic Name
3α,7α-Dihydroxy-11-oxo-5β-cholan-24-oic Acid
Synonyms
LM ID
LMST04010354
Status
Active
Exact Mass
Calculate m/z
406.271925
Formula
Abbrev
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
XFPBNKZTJHGPKH-RXBMHRJUSA-N
InChi (Click to copy)
InChI=1S/C24H38O5/c1-13(4-7-20(28)29)16-5-6-17-21-18(26)11-14-10-15(25)8-9-23(14,2)22(21)19(27)12-24(16,17)3/h13-18,21-22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18-,21-,22+,23+,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])C(=O)C[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
References
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
4
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
412.99
Topological Polar Surface Area
94.83
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
5
logP
4.23
Molar Refractivity
110.06
Admin
Created at
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Updated at
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