Structure Database (LMSD)

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
Status
Active
Exact Mass
Calculate m/z
425.350509
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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
PubChem CID

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