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- ChemComp-EPA: 5,8,11,14,17-EICOSAPENTAENOIC ACID -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: EPA
NameName: 5,8,11,14,17-eicosapentaenoic acid
Commentmedication*YM

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Chemical information

Composition
Formula: C20H30O2 / Number of atoms: 52 / Formula weight: 302.451 / Formal charge: 0
Others

1igx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EPA / Model coordinates PDB-ID: 1IGX
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / CompTox / DailyMed / 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 10.04O=C(O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CACTVS 3.341CCC=CCC=CCC=CCC=CCC=CCCCC(O)=O
OpenEye OEToolkits 1.5.0CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O

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SMILES CANONICAL

CACTVS 3.341CC\C=C/C/C=C\C\C=C/C/C=C\C\C=C/CCCC(O)=O
OpenEye OEToolkits 1.5.0CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O

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InChI

InChI 1.03InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-

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InChIKey

InChI 1.03JAZBEHYOTPTENJ-JLNKQSITSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid
OpenEye OEToolkits 1.5.0(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid

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