Structure Database (LMSD)

Common Name
2-ethylacryloylcarnitine
Systematic Name
3-[(2-methylidenebutanoyl)oxy]-4-(trimethylammonio)butanoate
Synonyms
  • 2-ethylacrylylcarnitine
LM ID
LMFA07070030
Status
Active
Exact Mass
Calculate m/z
243.147059
Formula
C12H21NO4
Abbrev
CAR 5:1
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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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]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
AUFJTEGVQXGXTG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C12H21NO4/c1-6-9(2)12(16)17-10(7-11(14)15)8-13(3,4)5/h10H,2,6-8H2,1,3-5H3
SMILES (Click to copy)
O(C(C(=C)CC)=O)C(CC([O-])=O)C[N+](C)(C)C

References

Other Databases

CHEBI ID
71180
PubChem CID
71306333

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 0
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 254.40
Topological Polar Surface Area 66.43
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 0.28
Molar Refractivity 63.52

Reactions

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Created at
-
Updated at
25th Apr 2022