Structure Database (LMSD)
Common Name
(7Z)-3S-hydroxyhexadecenoylcarnitine
Systematic Name
3S-{[(7Z)-3-hydroxyhexadec-7-enoyl]oxy}-4-(trimethylazaniumyl)butanoate
Synonyms
LM ID
LMFA07070128
Formula
Exact Mass
Calculate m/z
413.314124
Sum Composition
Status
Active (generated by computational methods)
3D model of (7Z)-3S-hydroxyhexadecenoylcarnitine
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)
WMKAHKFWYPTRKM-CQQGQAHKSA-N
InChi (Click to copy)
InChI=1S/C23H43NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(25)17-23(28)29-21(18-22(26)27)19-24(2,3)4/h12-13,20-21,25H,5-11,14-19H2,1-4H3/b13-12-/t20-,21+/m0/s1
SMILES (Click to copy)
O=C(C[C@@H](O)CCC/C=C\CCCCCCCC)O[C@](CC([O-])=O)(C[N+](C)(C)C)[H]
References
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
Aromatic Rings
Rotatable Bonds
19
Van der Waals Molecular Volume
453.49
Topological Polar Surface Area
86.66
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
6
logP
3.83
Molar Refractivity
116.21
Reactions
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Admin
Created at
24th Nov 2023
Updated at
24th Nov 2023