Structure Database (LMSD)

Common Name
(2E)-octenoylcarnitine
Systematic Name
3-[(2E)-oct-2-enoyloxy]-4-(trimethylazaniumyl)butanoate
Synonyms
  • 3-[(2E)-oct-2-enoyloxy]-4-(trimethylammonio)butanoate
  • trans-2-octenoylcarnitine
LM ID
LMFA07070014
Status
Active
Exact Mass
Calculate m/z
285.194009
Formula
C15H27NO4
Abbrev
CAR 8:1
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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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]

String Representations

InChiKey (Click to copy)
LOSHAHDSFZXVCT-MDZDMXLPSA-N
InChi (Click to copy)
InChI=1S/C15H27NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h9-10,13H,5-8,11-12H2,1-4H3/b10-9+
SMILES (Click to copy)
O=C(OC(CC([O-])=O)C[N+](C)(C)C)/C=C/CCCCC

References

Other Databases

CHEBI ID
73037
PubChem CID
71464472

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 0
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 306.30
Topological Polar Surface Area 66.43
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 1.45
Molar Refractivity 77.37

Reactions

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Created at
-
Updated at
25th Apr 2022