Structure Database (LMSD)

Common Name
(9Z)-3-hydroxyoctadecenoylcarnitine
Systematic Name
3-{[(9Z)-3-hydroxyoctadec-9-enoyl]oxy}-4-(trimethylazaniumyl)butanoate
Synonyms
  • 3-hydroxyoleoylcarnitine
  • 3-{[(9Z)-3-hydroxyoctadec-9-enoyl]oxy}-4-(trimethylammonio)butanoate
  • 9-cis-3-hydroxyoctadecenoylcarnitine
LM ID
LMFA07070025
Formula
C25H47NO5
Exact Mass
Calculate m/z
441.345424
Sum Composition
CAR 18:1;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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]

Reactions

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ⓘ Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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Reactions graph legend

String Representations

InChiKey (Click to copy)
YBCVTTMMURGSEY-SEYXRHQNSA-N
InChi (Click to copy)
InChI=1S/C25H47NO5/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/h12-13,22-23,27H,5-11,14-21H2,1-4H3/b13-12-
SMILES (Click to copy)
C(=C/CCCCCCCC)/CCCCCC(O)CC(OC(C[N+](C)(C)C)CC([O-])=O)=O

Other Databases

CHEBI ID
73076
PubChem CID
71464558

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 0
Aromatic Rings 0
Rotatable Bonds 21
Van der Waals Molecular Volume 488.09
Topological Polar Surface Area 86.66
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 4.61
Molar Refractivity 125.45

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Created at
-
Updated at
25th Apr 2022