Structure Database (LMSD)

Common Name
hexadecanedioic acid mono-L-carnitine ester
Systematic Name
Synonyms
LM ID
LMFA07070007
Status
Active
Exact Mass
Calculate m/z
429.309039
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)
UNHCPLSWMNPZTD-HXUWFJFHSA-N
InChi (Click to copy)
InChI=1S/C23H43NO6/c1-24(2,3)19-20(18-22(27)28)30-23(29)17-15-13-11-9-7-5-4-6-8-10-12-14-16-21(25)26/h20H,4-19H2,1-3H3,(H-,25,26,27,28)/t20-/m1/s1
SMILES (Click to copy)
O=C(O[C@](CC([O-])=O)(C[N+](C)(C)C)[H])CCCCCCCCCCCCCCC(O)=O

References

Other Databases

HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 0
Aromatic Rings 0
Rotatable Bonds 21
Van der Waals Molecular Volume 462.28
Topological Polar Surface Area 103.73
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 3.86
Molar Refractivity 116.37

Reactions

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Reactions graph legend

Admin

Created at
-
Updated at
25th Apr 2022