Structure Database (LMSD)

Common Name
2E,5Z-tetradecadienoylcarnitine
Systematic Name
3-[(2E,5Z)-tetradeca-2,5-dienoyloxy]-4-(trimethylazaniumyl)butanoate
Synonyms
LM ID
LMFA07070130
Formula
C21H37NO4
Exact Mass
Calculate m/z
367.272259
Sum Composition
CAR 14:2
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

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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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Reactions graph legend

String Representations

InChiKey (Click to copy)
GFULOMBLMQXANC-RANDEGOXSA-N
InChi (Click to copy)
InChI=1S/C21H37NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h12-13,15-16,19H,5-11,14,17-18H2,1-4H3/b13-12-,16-15+/t19-/m1/s1
SMILES (Click to copy)
O=C(/C=C/C/C=C\CCCCCCCC)O[C@](CC([O-])=O)(C[N+](C)(C)C)[H]

Other Databases

PubChem CID
171117751

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 0
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 407.46
Topological Polar Surface Area 66.43
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 3.57
Molar Refractivity 104.98

Admin

Created at
24th Nov 2023
Updated at
24th Nov 2023