Structure Database (LMSD)
Common Name
(9Z,12Z,15Z)-3-hydroxyoctadecatrienoylcarnitine
Systematic Name
3-{[(9Z,12Z,15Z)-3-hydroxyoctadeca-9,12,15-trienoyl]oxy}-4-(trimethylazaniumyl)butanoate
Synonyms
- 3-{[(9Z,12Z,15Z)-3-hydroxyoctadeca-9,12,15-trienoyl]oxy}-4-(trimethylammonio)butanoate
- 9--cis,12-cis,15-cis-3-hydroxyoctadecatrienoylcarnitine
LM ID
LMFA07070027
Formula
Exact Mass
Calculate m/z
437.314124
Sum Composition
Status
Active
3D model of (9Z,12Z,15Z)-3-hydroxyoctadecatrienoylcarnitine
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
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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String Representations
InChiKey (Click to copy)
ZJZLUQLCVQGASB-QNEBEIHSSA-N
InChi (Click to copy)
InChI=1S/C25H43NO5/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/h6-7,9-10,12-13,22-23,27H,5,8,11,14-21H2,1-4H3/b7-6-,10-9-,13-12-
SMILES (Click to copy)
C(C([O-])=O)C(OC(CC(O)CCCCC/C=C\C/C=C\C/C=C\CC)=O)C[N+](C)(C)C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
0
Aromatic Rings
0
Rotatable Bonds
19
Van der Waals Molecular Volume
482.81
Topological Polar Surface Area
86.66
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
6
logP
4.16
Molar Refractivity
125.26
Admin
Created at
-
Updated at
25th Apr 2022