Structure Database (LMSD)
Systematic Name
3α,9α,11β-Trihydroxy-5β-cholan-24-oic Acid
Synonyms
LM ID
LMST04010104
Formula
Exact Mass
Calculate m/z
408.287575
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)
IGSFPMNAJAGINF-BOYKILLESA-N
InChi (Click to copy)
InChI=1S/C24H40O5/c1-14(4-9-21(27)28)17-7-8-18-19-6-5-15-12-16(25)10-11-23(15,3)24(19,29)20(26)13-22(17,18)2/h14-20,25-26,29H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17-,18+,19+,20+,22-,23+,24+/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3(O)[C@@H](O)C[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])CC[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
415.63
Topological Polar Surface Area
97.99
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
4.45
Molar Refractivity
111.64
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Created at
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Updated at
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