Structure Database (LMSD)

Common Name
Heptadecanoyl carnitine
Systematic Name
3-(heptadecanoyloxy)-4-(trimethylazaniumyl)butanoate
Synonyms
LM ID
LMFA07070067
Status
Active
Exact Mass
Calculate m/z
413.350509
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)
DWSFAVOTORHAAL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C24H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(28)29-22(20-23(26)27)21-25(2,3)4/h22H,5-21H2,1-4H3
SMILES (Click to copy)
O(C(=O)CCCCCCCCCCCCCCCC)C(C[N+](C)(C)C)CC(=O)[O-]

References

Other Databases

HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 0
Aromatic Rings 0
Rotatable Bonds 21
Van der Waals Molecular Volume 464.64
Topological Polar Surface Area 66.43
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 5.19
Molar Refractivity 119.02

Reactions

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Reactions graph legend

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Created at
-
Updated at
25th Apr 2022