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- ChemComp-152: CARNITINE -

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Basic information

EntryDatabase: PDB chemical components / ID: 152
NameName: carnitine
Synonyms: (3-CARBOXY-2-(R)-HYDROXY-PROPYL)-TRIMETHYL-AMMONIUM

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Chemical information

Composition
Formula: C7H16NO3 / Number of atoms: 27 / Formula weight: 162.207 / Formal charge: 1
Others

1ndf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 152 / Model coordinates PDB-ID: 1NDF
History
Create componentDec 19, 2002
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / CompTox / DrugBank / Metabolights / 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(O)C[N+](C)(C)C
CACTVS 3.341C[N+](C)(C)C[CH](O)CC(O)=O
OpenEye OEToolkits 1.5.0C[N+](C)(C)CC(CC(=O)O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1

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InChIKey

InChI 1.03PHIQHXFUZVPYII-ZCFIWIBFSA-O

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SYSTEMATIC NAME

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

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