Structure Database (LMSD)

Common Name
(2E,4Z)-decadienoylcarnitine
Systematic Name
3-[(2E,4Z)-deca-2,4-dienoyloxy]-4-(trimethylazaniumyl)butanoate
Synonyms
  • 3-[(2E,4Z)-deca-2,4-dienoyloxy]-4-(trimethylammonio)butanoate
  • cis-4-trans-2-decadienoylcarnitine
LM ID
LMFA07070015
Status
Active
Exact Mass
Calculate m/z
311.209659
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)
URTBCBICNCMCPB-XAZJVICWSA-N
InChi (Click to copy)
InChI=1S/C17H29NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h9-12,15H,5-8,13-14H2,1-4H3/b10-9-,12-11+
SMILES (Click to copy)
C(C[N+](C)(C)C)(OC(=O)/C=C/C=C\CCCCC)CC(=O)[O-]

References

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 338.26
Topological Polar Surface Area 66.43
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 2.01
Molar Refractivity 86.51

Reactions

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Reactions graph legend

Admin

Created at
-
Updated at
25th Apr 2022