Structure Database (LMSD)
Systematic Name
6α-Hydroxy-3-oxochola-1,4-dien-24-oic Acid
Synonyms
LM ID
LMST04010283
Formula
Exact Mass
Calculate m/z
386.24571
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)
PLLIKCPIJLUCPD-TWYCKBTRSA-N
InChi (Click to copy)
InChI=1S/C24H34O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h8,10,12,14,16-19,21,26H,4-7,9,11,13H2,1-3H3,(H,27,28)/t14-,16+,17-,18+,19+,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)CCC(O)=O)CC[C@@]4([H])[C@]3([H])C[C@H](O)C2=CC(=O)C=1
References
Calculated Physicochemical Properties
Heavy Atoms
28
Rings
4
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
398.92
Topological Polar Surface Area
74.60
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
4.67
Molar Refractivity
108.04
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Created at
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Updated at
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