Structure Database (LMSD)

Common Name
O-[(9Z)-17-carboxyheptadec-9-enoyl]carnitine
Systematic Name
3-{[(9Z)-17-carboxyheptadec-9-enoyl]oxy}-4-(trimethylazaniumyl)butanoate
Synonyms
  • 3-{[(9Z)-17-carboxyheptadec-9-enoyl]oxy}-4-(trimethylammonio)butanoate
LM ID
LMFA07070086
Status
Active
Exact Mass
Calculate m/z
455.324689
Formula
Abbrev


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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)
CYPBWZKNUDFJJE-PLNGDYQASA-N
InChi (Click to copy)
InChI=1S/C25H45NO6/c1-26(2,3)21-22(20-24(29)30)32-25(31)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-23(27)28/h4-5,22H,6-21H2,1-3H3,(H-,27,28,29,30)/b5-4-
SMILES (Click to copy)
C(C([O-])=O)C(OC(CCCCCCC/C=C\CCCCCCCC(O)=O)=O)C[N+](C)(C)C

References

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 0
Aromatic Rings 0
Rotatable Bonds 22
Van der Waals Molecular Volume 494.24
Topological Polar Surface Area 103.73
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 4.42
Molar Refractivity 125.51

Reactions

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Created at
-
Updated at
25th Apr 2022