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
C25H45NO5
Abbrev
CAR 18:2;O
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Fatty acyl carnitines [FA0707]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

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
73075
PubChem CID
71464556

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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Admin

Created at
-
Updated at
25th Apr 2022