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- ChemComp-HC5: (R)-3-CARBOXY-2-(HEXANOYLOXY)-N,N,N-TRIMETHYLPROPAN-1-AMINIUM -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: HC5
NameName: (R)-3-carboxy-2-(hexanoyloxy)-N,N,N-trimethylpropan-1-aminium
Synonyms: HEXANOYLCARNITINE

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Chemical information

Composition
Formula: C13H26NO4 / Number of atoms: 44 / Formula weight: 260.35 / Formal charge: 1
Others

2h3w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HC5 / Model coordinates PDB-ID: 2H3W
History
Create componentMay 26, 2006
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Brenda / ChEMBL / CompTox / Nikkaji / PubChem / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C(O)CC(OC(=O)CCCCC)C[N+](C)(C)C
CACTVS 3.341CCCCCC(=O)O[CH](CC(O)=O)C[N+](C)(C)C
OpenEye OEToolkits 1.5.0CCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C

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SMILES CANONICAL

CACTVS 3.341CCCCCC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C
OpenEye OEToolkits 1.5.0CCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C

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InChI

InChI 1.03InChI=1S/C13H25NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h11H,5-10H2,1-4H3/p+1/t11-/m1/s1

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InChIKey

InChI 1.03VVPRQWTYSNDTEA-LLVKDONJSA-O

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SYSTEMATIC NAME

ACDLabs 10.04(2R)-3-carboxy-2-(hexanoyloxy)-N,N,N-trimethylpropan-1-aminium
OpenEye OEToolkits 1.5.0[(2R)-2-hexanoyloxy-4-hydroxy-4-oxo-butyl]-trimethyl-azanium

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PDB entries

Showing all 1 items

PDB-2h3w:
Crystal structure of the S554A/M564G mutant of murine carnitine acetyltransferase in complex with hexanoylcarnitine and CoA

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