Structure Database (LMSD)

Common Name
3-hydroxylinoleoylcarnitine
Systematic Name
3-{[(9Z,12Z)-3-hydroxyoctadeca-9,12-dienoyl]oxy}-4-(trimethylammonio)butanoate
Synonyms
  • (9Z,12Z)-3-hydroxyoctadeca-9,12-dienoylcarnitine
  • 3-hydroxy-9cis,12cis-octadecadienoylcarnitine
  • 3-hydroxylinoleylcarnitine
LM ID
LMFA07070042
Status
Active
Exact Mass
Calculate m/z
439.329774
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)
WQYXCASYXUFNSI-UTJQPWESSA-N
InChi (Click to copy)
InChI=1S/C25H45NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(27)19-25(30)31-23(20-24(28)29)21-26(2,3)4/h9-10,12-13,22-23,27H,5-8,11,14-21H2,1-4H3/b10-9-,13-12-
SMILES (Click to copy)
C(C([O-])=O)C(OC(CC(O)CCCCC/C=C\C/C=C\CCCCC)=O)C[N+](C)(C)C

References

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 0
Aromatic Rings 0
Rotatable Bonds 20
Van der Waals Molecular Volume 485.45
Topological Polar Surface Area 86.66
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 4.39
Molar Refractivity 125.35

Reactions

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Reactions graph legend

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Created at
-
Updated at
25th Apr 2022