Structure Database (LMSD)

_ O O + N O O
Common Name
O-oleoylcarnitine
Systematic Name
3-[(9Z)-octadec-9-enoyloxy]-4-(trimethylazaniumyl)butanoate
Synonyms
  • (9Z)-octadec-9-enoylcarnitine
  • 3-[(9Z)-octadec-9-enoyloxy]-4-(trimethylammonio)butanoate
  • acylcarnitine C18:1
  • oleoylcarnitine
LM ID
LMFA07070096
Formula
C25H47NO4
Exact Mass
Calculate m/z
425.350509
Sum Composition
CAR 18:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry
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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)
IPOLTUVFXFHAHI-SEYXRHQNSA-N
InChi (Click to copy)
InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h12-13,23H,5-11,14-22H2,1-4H3/b13-12-
SMILES (Click to copy)
C(=C/CCCCCCCC)/CCCCCCCC(OC(C[N+](C)(C)C)CC([O-])=O)=O

References

Other Databases

CHEBI ID
72689
PubChem CID
6441392

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 0
Aromatic Rings 0
Rotatable Bonds 21
Van der Waals Molecular Volume 479.30
Topological Polar Surface Area 66.43
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 5.35
Molar Refractivity 123.54

Reactions

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Reactions graph legend

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Created at
-
Updated at
25th Apr 2022