Structure Database (LMSD)
Systematic Name
(22E)-3β-Hydroxychola-5,16,22-trien-24-oic Acid
Synonyms
LM ID
LMST04010341
Formula
Exact Mass
Calculate m/z
370.250795
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
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
CZPJWQWXLQPNCL-BZGKHHHISA-N
InChi (Click to copy)
InChI=1S/C24H34O3/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/h4-5,7,9,15,17-18,20-21,25H,6,8,10-14H2,1-3H3,(H,26,27)/b9-4+/t15-,17+,18+,20+,21+,23+,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)C([C@]([H])(C)/C=C/C(O)=O)=CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
27
Rings
4
Aromatic Rings
0
Rotatable Bonds
3
Van der Waals Molecular Volume
390.13
Topological Polar Surface Area
57.53
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
5.41
Molar Refractivity
107.63
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Created at
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Updated at
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