Structure Database (LMSD)

Common Name
(5Z)-13-carboxytridec-5-enoylcarnitine
Systematic Name
3-{[(5Z)-13-carboxytridec-5-enoyl]oxy}-4-(trimethylazaniumyl)butanoate
Synonyms
  • 3-{[(5Z)-13-carboxytridec-5-enoyl]oxy}-4-(trimethylammonio)butanoate
LM ID
LMFA07070018
Status
Active
Exact Mass
Calculate m/z
399.262089
Formula
C21H37NO6
Abbrev
CAR 14:2;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)
HXMYXBDOFWDFBU-CLFYSBASSA-N
InChi (Click to copy)
InChI=1S/C21H37NO6/c1-22(2,3)17-18(16-20(25)26)28-21(27)15-13-11-9-7-5-4-6-8-10-12-14-19(23)24/h7,9,18H,4-6,8,10-17H2,1-3H3,(H-,23,24,25,26)/b9-7-
SMILES (Click to copy)
O(C(CCC/C=C\CCCCCCCC(=O)O)=O)C(CC(=O)[O-])C[N+](C)(C)C

References

Other Databases

CHEBI ID
73069
PubChem CID
71464551

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 0
Aromatic Rings 0
Rotatable Bonds 18
Van der Waals Molecular Volume 425.04
Topological Polar Surface Area 103.73
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 2.86
Molar Refractivity 107.04

Reactions

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Created at
-
Updated at
25th Apr 2022