Structure Database (LMSD)

Common Name
9,12-Octadecadienoyl carnitine
Systematic Name
O-9Z,12Z-Octadecadienoyl-R-carnitine
Synonyms
LM ID
LMFA07070009
Status
Active
Exact Mass
Calculate m/z
423.334859
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)
MJLXQSQYKZWZCB-DQFWFXSYSA-N
InChi (Click to copy)
InChI=1S/C25H45NO4/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/h9-10,12-13,23H,5-8,11,14-22H2,1-4H3/b10-9-,13-12-/t23-/m1/s1
SMILES (Click to copy)
O=C(CCCCCCC/C=C\C/C=C\CCCCC)O[C@](CC([O-])=O)(C[N+](C)(C)C)[H]

References

Other Databases

HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 0
Aromatic Rings 0
Rotatable Bonds 20
Van der Waals Molecular Volume 476.66
Topological Polar Surface Area 66.43
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 5.13
Molar Refractivity 123.45

Reactions

Click on an edge to display the reaction(s).
Reactions graph legend

Admin

Created at
-
Updated at
25th Apr 2022