Structure Database (LMSD)

Common Name
Clupanodonyl carnitine
Systematic Name
3-[(4E,8E,12E,15E,19E)-docosa-4,8,12,15,19-pentaenoyloxy]-4-(trimethylazaniumyl)butanoate
Synonyms
LM ID
LMFA07070058
Formula
C29H47NO4
Exact Mass
Calculate m/z
473.350509
Sum Composition
CAR 22:5
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)
AOSDFVDGMYPTHD-NQXOOMTHSA-N
InChi (Click to copy)
InChI=1S/C29H47NO4/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/h6-7,10-11,13-14,17-18,21-22,27H,5,8-9,12,15-16,19-20,23-26H2,1-4H3/b7-6+,11-10+,14-13+,18-17+,22-21+
SMILES (Click to copy)
C(=O)([O-])CC(OC(=O)CC/C=C/CC/C=C/CC/C=C/C/C=C/CC/C=C/CC)C[N+](C)(C)C

Other Databases

HMDB ID
HMDB0006496
CHEBI ID
134424
PubChem CID
53477839

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 0
Aromatic Rings 0
Rotatable Bonds 21
Van der Waals Molecular Volume 537.94
Topological Polar Surface Area 66.43
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 6.02
Molar Refractivity 141.64

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Created at
-
Updated at
25th Apr 2022