Structure Database (LMSD)

O + N O O _ O
Common Name
(13Z,16Z)-docosadienoylcarnitine
Systematic Name
3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-4-(trimethylazaniumyl)butanoate
Synonyms
  • 13-cis,16-cis-docosadienoylcarnitine
  • 3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-4-(trimethylammonio)butanoate
LM ID
LMFA07070012
Formula
C29H53NO4
Exact Mass
Calculate m/z
479.397459
Sum Composition
CAR 22:2
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)
LDIMXAXYWUCEAM-UTJQPWESSA-N
InChi (Click to copy)
InChI=1S/C29H53NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33)34-27(25-28(31)32)26-30(2,3)4/h9-10,12-13,27H,5-8,11,14-26H2,1-4H3/b10-9-,13-12-
SMILES (Click to copy)
C(C([O-])=O)C(OC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)C[N+](C)(C)C

References

Other Databases

CHEBI ID
73120
PubChem CID
71464511

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 0
Aromatic Rings 0
Rotatable Bonds 24
Van der Waals Molecular Volume 545.86
Topological Polar Surface Area 66.43
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 6.69
Molar Refractivity 141.92

Reactions

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Reactions graph legend

Admin

Created at
-
Updated at
25th Apr 2022