Structure Database (LMSD)

Common Name
(2E)-hexenedioylcarnitine
Systematic Name
3-{[(2E)-5-carboxypent-2-enoyl]oxy}-4-(trimethylazaniumyl)butanoate
Synonyms
  • 3-{[(2E)-5-carboxypent-2-enoyl]oxy}-4-(trimethylammonio)butanoate
  • trans-2-hexenedioylcarnitine
LM ID
LMFA07070013
Status
Active
Exact Mass
Calculate m/z
287.136889
Formula
C13H21NO6
Abbrev
CAR 6:2;O2
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)
XBOISISLTCYSPV-FNORWQNLSA-N
InChi (Click to copy)
InChI=1S/C13H21NO6/c1-14(2,3)9-10(8-12(17)18)20-13(19)7-5-4-6-11(15)16/h5,7,10H,4,6,8-9H2,1-3H3,(H-,15,16,17,18)/b7-5+
SMILES (Click to copy)
C(C[N+](C)(C)C)(OC(=O)/C=C/CCC(=O)O)CC(=O)[O-]

References

Other Databases

CHEBI ID
73042
PubChem CID
71464489

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 0
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 286.64
Topological Polar Surface Area 103.73
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP -0.26
Molar Refractivity 70.10

Reactions

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Created at
-
Updated at
25th Apr 2022