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- ChemComp-OCB: OCTANOYLCARNITINE -

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Basic information

EntryDatabase: PDB chemical components / ID: OCB
NameName: octanoylcarnitine
Synonyms: 3-CARBOXY-N,N,N-TRIMETHYL-2-(OCTANOYLOXY)PROPAN-1-AMINIUM

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Chemical information

Composition
Formula: C15H30NO4 / Number of atoms: 50 / Formula weight: 288.403 / Formal charge: 1
Others

1xl8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OCB / Model coordinates PDB-ID: 1XL8
History
Create componentOct 12, 2004
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ChEMBL / DrugBank / Nikkaji / PubChem / 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)CCCCCCC)C[N+](C)(C)C
CACTVS 3.341CCCCCCCC(=O)O[CH](CC(O)=O)C[N+](C)(C)C
OpenEye OEToolkits 1.5.0CCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/p+1/t13-/m1/s1

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InChIKey

InChI 1.03CXTATJFJDMJMIY-CYBMUJFWSA-O

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-1xl8:
Crystal structure of mouse carnitine octanoyltransferase in complex with octanoylcarnitine

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