Structure Database (LMSD)

Common Name
2E,5Z-dodecadienoylcarnitine
Systematic Name
3-[(2E,5Z)-dodeca-2,5-dienoyloxy]-4-(trimethylazaniumyl)butanoate
Synonyms
LM ID
LMFA07070124
Formula
C19H33NO4
Exact Mass
Calculate m/z
339.240959
Sum Composition
CAR 12:2
Status
Computationally Generated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Fatty acyl carnitines [FA0707]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

Reactions

Filter by species:
ⓘ 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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Reactions graph legend

String Representations

InChiKey (Click to copy)
LMKNNELIUVEGSR-MUSPVDSESA-N
InChi (Click to copy)
InChI=1S/C19H33NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h10-11,13-14,17H,5-9,12,15-16H2,1-4H3/b11-10-,14-13+/t17-/m1/s1
SMILES (Click to copy)
O=C(/C=C/C/C=C\CCCCCC)O[C@](CC([O-])=O)(C[N+](C)(C)C)[H]

Other Databases

PubChem CID
171117739

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 372.86
Topological Polar Surface Area 66.43
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 2.79
Molar Refractivity 95.75

Admin

Created at
22nd Nov 2023
Updated at
22nd Nov 2023