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    Chemistry

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    Also known as: Chembl3137327
    Molecular Formula
    C181H286O18
    Molecular Weight
    2750  g/mol
    InChI Key
    QIQSYARFOIKJJR-LUTWCBITSA-N
    Omega-3-Carboxylic Acids
    1 2D Structure

    Omega-3-Carboxylic Acids

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid;(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoic acid;(6Z,9Z,12Z,15Z,18Z)-henicosa-6,9,12,15,18-pentaenoic acid;(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid;(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoic acid;(9Z,12Z)-octadeca-9,12-dienoic acid;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
    2.1.2 InChI
    InChI=1S/2C22H34O2.C22H32O2.C21H32O2.C20H32O2.C20H30O2.C18H32O2.2C18H30O2/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-21H2,1H3,(H,23,24);3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24);3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24);3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-20H2,1H3,(H,22,23);3-4,6-7,9-10,12-13H,2,5,8,11,14-19H2,1H3,(H,21,22);3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22);6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20);3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-,16-15-,19-18-;4-3-,7-6-,10-9-,13-12-,16-15-;4-3-,7-6-,10-9-,13-12-,16-15-,19-18-;4-3-,7-6-,10-9-,13-12-,16-15-;4-3-,7-6-,10-9-,13-12-;4-3-,7-6-,10-9-,13-12-,16-15-;7-6-,10-9-;7-6-,10-9-,13-12-;4-3-,7-6-,10-9-
    2.1.3 InChI Key
    QIQSYARFOIKJJR-LUTWCBITSA-N
    2.1.4 Canonical SMILES
    CCCCCC=CCC=CCCCCCCCC(=O)O.CCCCCC=CCC=CCC=CCCCCC(=O)O.CCCCCC=CCC=CCC=CCC=CCC=CCCC(=O)O.CCC=CCC=CCC=CCCCCCCCC(=O)O.CCC=CCC=CCC=CCC=CCCCCCCC(=O)O.CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)O.CCC=CCC=CCC=CCC=CCC=CCCCCC(=O)O.CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O.CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O
    2.1.5 Isomeric SMILES
    CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O.CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O.CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Chembl3137327

    2.3 Create Date
    2014-07-29
    3 Chemical and Physical Properties
    Molecular Weight 2750 g/mol
    Molecular Formula C181H286O18
    Hydrogen Bond Donor Count9
    Hydrogen Bond Acceptor Count18
    Rotatable Bond Count125
    Exact Mass2749.14977710 g/mol
    Monoisotopic Mass2748.14642227 g/mol
    Topological Polar Surface Area336 Ų
    Heavy Atom Count199
    Formal Charge0
    Complexity3350
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count38
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count9

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