Structure Database (LMSD)

Common Name
2-Methylbutyroylcarnitine
Systematic Name
3-[(2-methylbutanoyl)oxy]-4-(trimethylazaniumyl)butanoate
Synonyms
LM ID
LMFA07070034
Status
Active
Exact Mass
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245.162709
Formula
C12H23NO4
Abbrev
CAR 5:0
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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]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
IHCPDBBYTYJYIL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C12H23NO4/c1-6-9(2)12(16)17-10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3
SMILES (Click to copy)
[N+](C)(C)(C)CC(OC(=O)C(C)CC)CC(=O)[O-]

References

Other Databases

HMDB ID
HMDB0000378
CHEBI ID
73026
PubChem CID
6426901

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 0
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 257.04
Topological Polar Surface Area 66.43
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 0.36
Molar Refractivity 63.55

Reactions

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Created at
-
Updated at
25th Apr 2022