Structure Database (LMSD)
Systematic Name
(22E)-3β-Hydroxychola-5,22-dien-24-oic Acid
Synonyms
LM ID
LMST04010321
Formula
Exact Mass
Calculate m/z
372.266445
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)
PHWBNSIZNJXWFB-ROYCPGHHSA-N
InChi (Click to copy)
InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h4-5,9,15,17-21,25H,6-8,10-14H2,1-3H3,(H,26,27)/b9-4+/t15-,17+,18+,19-,20+,21+,23+,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)/C=C/C(O)=O)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1
References
Calculated Physicochemical Properties
Heavy Atoms
27
Rings
4
Aromatic Rings
0
Rotatable Bonds
3
Van der Waals Molecular Volume
392.77
Topological Polar Surface Area
57.53
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
5.49
Molar Refractivity
107.65
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Created at
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Updated at
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