Structure Database (LMSD)

O + N _ O O H O
Common Name
2E,7Z-tetradecadienoylcarnitine
Systematic Name
3-[(2E,7Z)-tetradeca-2,7-dienoyloxy]-4-(trimethylazaniumyl)butanoate
Synonyms
LM ID
LMFA07070123
Formula
C21H37NO4
Exact Mass
Calculate m/z
367.272259
Sum Composition
CAR 14:2
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Main

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]

String Representations

InChiKey (Click to copy)
KKOAYKKQQYXEBW-VSLKIJNNSA-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/h10-11,15-16,19H,5-9,12-14,17-18H2,1-4H3/b11-10-,16-15+/t19-/m1/s1
SMILES (Click to copy)
O=C(/C=C/CCC/C=C\CCCCCC)O[C@](CC([O-])=O)(C[N+](C)(C)C)[H]

References

Other Databases

PubChem CID
171117737

Calculated Physicochemical Properties

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

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

Admin

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