Structure Database (LMSD)

Common Name
3-hydroxyeicosanoylcarnitine
Systematic Name
3-[(3-hydroxyicosanoyl)oxy]-4-(trimethylazaniumyl)butanoate
Synonyms
  • 3-[(3-hydroxyicosanoyl)oxy]-4-(trimethylammonio)butanoate
  • 3-hydroxyarachidoylcarnitine
  • 3-hydroxyicosanoylcarnitine
  • O-(3-hydroxyarachidoyl)carnitine
  • O-(3-hydroxyeicosanoyl)carnitine
  • O-(3-hydroxyicosanoyl)carnitine
LM ID
LMFA07070040
Status
Active
Exact Mass
Calculate m/z
471.392374
Formula
C27H53NO5
Abbrev
CAR 20:0;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]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
ACXPNSWGVZLPRG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C27H53NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(29)21-27(32)33-25(22-26(30)31)23-28(2,3)4/h24-25,29H,5-23H2,1-4H3
SMILES (Click to copy)
C(CCCCCCCCCCC)CCCCCC(O)CC(OC(C[N+](C)(C)C)CC([O-])=O)=O

References

Other Databases

CHEBI ID
73103
PubChem CID
71464572

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 0
Aromatic Rings 0
Rotatable Bonds 24
Van der Waals Molecular Volume 525.33
Topological Polar Surface Area 86.66
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 5.61
Molar Refractivity 134.77

Reactions

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Created at
-
Updated at
25th Apr 2022