Structure Database (LMSD)

O + N _ O O H O
Common Name
9,12-Octadecadienoyl carnitine
Systematic Name
O-9Z,12Z-Octadecadienoyl-R-carnitine
Synonyms
LM ID
LMFA07070009
Formula
C25H45NO4
Exact Mass
Calculate m/z
423.334859
Sum Composition
CAR 18:2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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]

String Representations

InChiKey (Click to copy)
MJLXQSQYKZWZCB-DQFWFXSYSA-N
InChi (Click to copy)
InChI=1S/C25H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h9-10,12-13,23H,5-8,11,14-22H2,1-4H3/b10-9-,13-12-/t23-/m1/s1
SMILES (Click to copy)
O=C(CCCCCCC/C=C\C/C=C\CCCCC)O[C@](CC([O-])=O)(C[N+](C)(C)C)[H]

References

Other Databases

HMDB ID
HMDB0006469
CHEBI ID
84098
PubChem CID
6450015

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 0
Aromatic Rings 0
Rotatable Bonds 20
Van der Waals Molecular Volume 476.66
Topological Polar Surface Area 66.43
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 5.13
Molar Refractivity 123.45

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

Admin

Created at
-
Updated at
25th Apr 2022