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- ChemComp-7UT: 12-methoxylauric acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 7UT
NameName: 12-methoxylauric acid / Synonyms: 12-methoxydodecanoic acid

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Chemical information

Composition
Formula: C13H26O3 / Number of atoms: 42 / Formula weight: 230.344 / Formal charge: 0
Others

7pna

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7UT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7PNA
History
Create componentSep 6, 2021
Initial releaseJan 25, 2023
External linksUniChem / ChemSpider / ChEMBL / CompTox / Nikkaji / PubChem / PubChem_TPharma / 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

CACTVS 3.385COCCCCCCCCCCCC(O)=O
OpenEye OEToolkits 2.0.7COCCCCCCCCCCCC(=O)O

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SMILES CANONICAL

CACTVS 3.385COCCCCCCCCCCCC(O)=O
OpenEye OEToolkits 2.0.7COCCCCCCCCCCCC(=O)O

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InChI

InChI 1.03InChI=1S/C13H26O3/c1-16-12-10-8-6-4-2-3-5-7-9-11-13(14)15/h2-12H2,1H3,(H,14,15)

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InChIKey

InChI 1.03OGLQEYICTWWJQB-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7pna:
Evolved unspecific peroxygenase with A77L mutation in complex with 12-methoxylauric acid

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