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    Hemin

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    2D Structure
    Also known as: Chlorohemin, Hemin chloride, 16009-13-5, Protoferriheme, Ferriheme, Haemin
    Molecular Formula
    C34H32ClFeN4O4
    Molecular Weight
    651.9  g/mol
    InChI Key
    BTIJJDXEELBZFS-UHFFFAOYSA-K
    FDA UNII
    743LRP9S7N
    Chloro(7,12-diethenyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoato(4-)-N(21),N(22),N(23),N(24)) ferrate(2-) dihydrogen.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoic acid;iron(3+);chloride
    2.1.2 InChI
    InChI=1S/C34H34N4O4.ClH.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);1H;/q;;+3/p-3
    2.1.3 InChI Key
    BTIJJDXEELBZFS-UHFFFAOYSA-K
    2.1.4 Canonical SMILES
    CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)C)CCC(=O)O)CCC(=O)O.[Cl-].[Fe+3]
    2.2 Other Identifiers
    2.2.1 UNII
    743LRP9S7N
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Alkaline Hematin D 575

    2. Alkaline Hematin D-575

    3. Chloride, Ferriheme

    4. Chloride, Ferriprotoporphyrin Ix

    5. Chlorohemin

    6. Ferrihaem

    7. Ferriheme Chloride

    8. Ferriprotoporphyrin

    9. Ferriprotoporphyrin Ix

    10. Ferriprotoporphyrin Ix Chloride

    11. Hematin

    12. Hematin D-575, Alkaline

    13. Hemin

    14. Protohemin

    15. Protohemin Ix

    2.3.2 Depositor-Supplied Synonyms

    1. Chlorohemin

    2. Hemin Chloride

    3. 16009-13-5

    4. Protoferriheme

    5. Ferriheme

    6. Haemin

    7. Ferriprotoporphyrin Ix

    8. Ferriprotoporphyrin Chloride

    9. Protohemin

    10. Ferriprotoporphyrin

    11. Chloroprotohemin

    12. Hemin Ix

    13. Ferriporphyrin Chloride

    14. Unii-743lrp9s7n

    15. Hemine

    16. Hamin

    17. Hemin Porcine

    18. Ferriprotoporphyrin Ix Chloride

    19. Hemin [vandf]

    20. Hemin [jan]

    21. Hemin [who-dd]

    22. Hemin [mi]

    23. 743lrp9s7n

    24. Mfcd00010726

    25. Akos025146500

    26. Akos032949889

    27. Nsc-122707

    28. Hemin (ferriprotoporphyrin Ix Chloride)

    29. Ferrate(2-), Chloro[7,12-diethenyl-3,8,13,17-tetramethyl-21h,23h-porphine-2,18-dipropanoato(4-)-.kappa.n21,.kappa.n22,.kappa.n23,.kappa.n24]-, Dihydrogen, (sp-5-13)-

    30. Ft-0626882

    31. H0008

    32. Q425165

    33. Hemin Chloride Is Known As An Oxidized Form Of Heme.

    34. 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoic Acid;iron(3+);chloride

    35. Ferrate(2-), Chloro(7,12-diethenyl-3,8,13,17-tetramethyl-21h,23h-porphine-2,18-dipropanoato(4-)-n21,n22,n23,n24)-, Dihydrogen

    2.4 Create Date
    2005-08-01
    3 Chemical and Physical Properties
    Molecular Weight 651.9 g/mol
    Molecular Formula C34H32ClFeN4O4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count8
    Exact Mass651.146144 g/mol
    Monoisotopic Mass651.146144 g/mol
    Topological Polar Surface Area102 Ų
    Heavy Atom Count44
    Formal Charge0
    Complexity1010
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3