Structure Database (LMSD)
Common Name
3-hydroxypalmitoleoylcarnitine
Systematic Name
3-{[(9Z)-3-hydroxyhexadec-9-enoyl]oxy}-4-(trimethylazaniumyl)butanoate
Synonyms
- (9Z)-3-hydroxyhexadec-9-enoylcarnitine
- 3-{[(9Z)-3-hydroxyhexadec-9-enoyl]oxy}-4-(trimethylammonio)butanoate
LM ID
LMFA07070044
Formula
Exact Mass
Calculate m/z
413.314124
Sum Composition
Status
Active
3D model of 3-hydroxypalmitoleoylcarnitine
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Reactions
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Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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String Representations
InChiKey (Click to copy)
XIOFWXBRLXTMQD-KHPPLWFESA-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/h10-11,20-21,25H,5-9,12-19H2,1-4H3/b11-10-
SMILES (Click to copy)
O(C(CC(O)CCCCC/C=C\CCCCCC)=O)C(CC(=O)[O-])C[N+](C)(C)C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
0
Aromatic Rings
0
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
Admin
Created at
-
Updated at
25th Apr 2022