Structure Database (LMSD)

Common Name
3-hydroxyisovalerylcarnitine
Systematic Name
3-[(3-hydroxy-3-methylbutanoyl)oxy]-4-(trimethylazaniumyl)butanoate
Synonyms
  • 3-[(3-hydroxy-3-methylbutanoyl)oxy]-4-(trimethylammonio)butanoate
LM ID
LMFA07070041
Status
Active
Exact Mass
Calculate m/z
261.157624
Formula
C12H23NO5
Abbrev
CAR 5:0;O
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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]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
IGLHHSKNBDXCEY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C12H23NO5/c1-12(2,17)7-11(16)18-9(6-10(14)15)8-13(3,4)5/h9,17H,6-8H2,1-5H3
SMILES (Click to copy)
O(C(CC(C)(C)O)=O)C(CC(=O)[O-])C[N+](C)(C)C

References

Other Databases

CHEBI ID
73027
PubChem CID
71464474

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 0
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 265.83
Topological Polar Surface Area 86.66
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP -0.24
Molar Refractivity 65.52

Reactions

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Created at
-
Updated at
25th Apr 2022