Structure Database (LMSD)

Common Name
2E,9Z-Octadecadienoylcarnitine
Systematic Name
3-[(2E,9Z)-octadeca-2,9-dienoyloxy]-4-(trimethylazaniumyl)butanoate
Synonyms
LM ID
LMFA07070125
Formula
C25H45NO4
Exact Mass
Calculate m/z
423.334859
Sum Composition
CAR 18:2
Status
Active (generated by computational methods)
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)
XQUYOQVTHDSPEP-JWLPSHCGSA-N
InChi (Click to copy)
InChI=1S/C25H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h12-13,19-20,23H,5-11,14-18,21-22H2,1-4H3/b13-12-,20-19+/t23-/m1/s1
SMILES (Click to copy)
O=C(/C=C/CCCCC/C=C\CCCCCCCC)O[C@](CC([O-])=O)(C[N+](C)(C)C)[H]

Other Databases

PubChem CID
171117741

Calculated Physicochemical Properties

Heavy Atoms 30
Rings
Aromatic Rings
Rotatable Bonds 20
Van der Waals Molecular Volume 476.66
Topological Polar Surface Area 66.43
Hydrogen Bond Donors
Hydrogen Bond Acceptors 5
logP 5.13
Molar Refractivity 123.45

Admin

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