Structure Database (LMSD)

O + N O O _ O
Common Name
(2E,5Z,7E)-decatrienoylcarnitine
Systematic Name
3-[(2E,5Z,7E)-deca-2,5,7-trienoyloxy]-4-(trimethylazaniumyl)butanoate
Synonyms
  • (2E,5Z,7E)-deca-2,5,7-trienoylcarnitine
  • 2-trans,5-cis,7-trans-decatrienoylcarnitine
  • 3-[(2E,5Z,7E)-deca-2,5,7-trienoyloxy]-4-(trimethylammonio)butanoate
LM ID
LMFA07070016
Formula
C17H27NO4
Exact Mass
Calculate m/z
309.194009
Sum Composition
CAR 10:3
Status
Active
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]

String Representations

InChiKey (Click to copy)
DUQXBEFMRJGSKH-PJQYHSPVSA-N
InChi (Click to copy)
InChI=1S/C17H27NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h6-9,11-12,15H,5,10,13-14H2,1-4H3/b7-6+,9-8-,12-11+
SMILES (Click to copy)
C(C[N+](C)(C)C)(OC(=O)/C=C/C/C=C\C=C\CC)CC(=O)[O-]

References

Other Databases

CHEBI ID
73046
PubChem CID
71464493

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 335.62
Topological Polar Surface Area 66.43
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 1.78
Molar Refractivity 86.42

Reactions

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Reactions graph legend

Admin

Created at
-
Updated at
25th Apr 2022