Structure Database (LMSD)

Common Name
3S,7Z-hydroxytetradecenoylcarnitine
Systematic Name
3-{[(7Z)-3-hydroxytetradec-7-enoyl]oxy}-4-(trimethylazaniumyl)butanoate
Synonyms
  • (7Z)-3-hydroxytetradec-7-enoylcarnitine
LM ID
LMFA07070120
Formula
C21H39NO5
Exact Mass
Calculate m/z
385.282824
Sum Composition
CAR 14:1;O
Status
Computationally Generated
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)
YMQUXEMTPGRXJE-MWLUNVDJSA-N
InChi (Click to copy)
InChI=1S/C21H39NO5/c1-5-6-7-8-9-10-11-12-13-14-18(23)15-21(26)27-19(16-20(24)25)17-22(2,3)4/h10-11,18-19,23H,5-9,12-17H2,1-4H3/b11-10-/t18-,19+/m0/s1
SMILES (Click to copy)
O=C(C[C@@H](O)CCC/C=C\CCCCCC)O[C@](CC([O-])=O)(C[N+](C)(C)C)[H]

Other Databases

PubChem CID
171117731

Calculated Physicochemical Properties

Heavy Atoms 27
Rings
Aromatic Rings
Rotatable Bonds 17
Van der Waals Molecular Volume 418.89
Topological Polar Surface Area 86.66
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 3.05
Molar Refractivity 106.98

Admin

Created at
22nd Nov 2023
Updated at
24th Nov 2023