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- ChemComp-DKA: DECANOIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: DKA
NameName: decanoic acid

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Chemical information

Composition
Formula: C10H20O2 / Number of atoms: 32 / Formula weight: 172.265 / Formal charge: 0
Others

1e7e

CRC

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DKA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1E7E / Replaces: CRC
History
Create componentJul 17, 2000
Modify leaving atom flagSep 27, 2010
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / LipidMaps / Metabolights / NMRShiftDB / 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

ACDLabs 12.01O=C(O)CCCCCCCCC
CACTVS 3.370CCCCCCCCCC(O)=O
OpenEye OEToolkits 1.7.0CCCCCCCCCC(=O)O

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SMILES CANONICAL

CACTVS 3.370CCCCCCCCCC(O)=O
OpenEye OEToolkits 1.7.0CCCCCCCCCC(=O)O

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InChI

InChI 1.03InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)

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InChIKey

InChI 1.03GHVNFZFCNZKVNT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01decanoic acid
OpenEye OEToolkits 1.7.0decanoic acid

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