Structure Database (LMSD)

Common Name
Elaidic carnitine
Systematic Name
3-[(9E)-octadec-9-enoyloxy]-4-(trimethylazaniumyl)butanoate
Synonyms
LM ID
LMFA07070063
Formula
C25H47NO4
Exact Mass
Calculate m/z
425.350509
Sum Composition
CAR 18:1
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]

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)
IPOLTUVFXFHAHI-OUKQBFOZSA-N
InChi (Click to copy)
InChI=1S/C25H47NO4/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/h12-13,23H,5-11,14-22H2,1-4H3/b13-12+
SMILES (Click to copy)
C(OC(C[N+](C)(C)C)CC([O-])=O)(CCCCCCC/C=C/CCCCCCCC)=O

Other Databases

HMDB ID
HMDB0006464
CHEBI ID
86038
PubChem CID
53477837

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 0
Aromatic Rings 0
Rotatable Bonds 21
Van der Waals Molecular Volume 479.30
Topological Polar Surface Area 66.43
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 5.35
Molar Refractivity 123.54

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Created at
-
Updated at
25th Apr 2022