Structure Database (LMSD)

Common Name
Cervonyl carnitine
Systematic Name
3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyloxy]-4-(trimethylazaniumyl)butanoate
Synonyms
LM ID
LMFA07070055
Status
Active
Exact Mass
Calculate m/z
471.334859
Formula
C29H45NO4
Abbrev
CAR 22:6
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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)
WLLMYDQRCSWAST-BUHCESQUSA-N
InChi (Click to copy)
InChI=1S/C29H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33)34-27(25-28(31)32)26-30(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22,27H,5,8,11,14,17,20,23-26H2,1-4H3/b7-6+,10-9+,13-12+,16-15+,19-18+,22-21+
SMILES (Click to copy)
C(=O)([O-])CC(OC(CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC)=O)C[N+](C)(C)C

References

Other Databases

HMDB ID
HMDB0006510
CHEBI ID
171116
PubChem CID
53477842

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 0
Aromatic Rings 0
Rotatable Bonds 20
Van der Waals Molecular Volume 535.30
Topological Polar Surface Area 66.43
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 5.79
Molar Refractivity 141.54

Reactions

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Created at
-
Updated at
25th Apr 2022