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    Mecobalamine

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    2D Structure
    Also known as: Methylcobalamin, 13422-55-4
    Molecular Formula
    C63H91CoN13O14P
    Molecular Weight
    1344.4  g/mol
    InChI Key
    ZFLASALABLFSNM-UHFFFAOYSA-L
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    carbanide;cobalt(3+);[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(4Z,9Z,14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl phosphate
    2.1.2 InChI
    InChI=1S/C62H90N13O14P.CH3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);1H3;/q;-1;+3/p-2
    2.1.3 InChI Key
    ZFLASALABLFSNM-UHFFFAOYSA-L
    2.1.4 Canonical SMILES
    [CH3-].CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[Co+3]
    2.1.5 Isomeric SMILES
    [CH3-].CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC\4(C(C5C6(C(C(C(=N6)/C(=C\7/C(C(C(=N7)/C=C\8/C(C(C(=N8)/C(=C4\[N-]5)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[Co+3]
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Ch3-b12

    2. Mecobalamin

    3. Mecobalamin Monohydrate

    4. Mecobalamin, (13beta)-isomer

    5. Mecobalamin, 3h-labeled

    6. Mecobalamin, 57co-labeled

    7. Mecobalamin, Co-methyl-13c-labeled

    8. Mecobalamin, Co-methyl-14c-labeled

    9. Methylcobalamin

    10. Methylcobalamine

    11. Methylvitamin B12

    2.2.2 Depositor-Supplied Synonyms

    1. Methylcobalamin

    2. 13422-55-4

    2.3 Create Date
    2006-04-28
    3 Chemical and Physical Properties
    Molecular Weight 1344.4 g/mol
    Molecular Formula C63H91CoN13O14P
    Hydrogen Bond Donor Count9
    Hydrogen Bond Acceptor Count20
    Rotatable Bond Count26
    Exact Mass1343.587800 g/mol
    Monoisotopic Mass1343.587800 g/mol
    Topological Polar Surface Area452 Ų
    Heavy Atom Count92
    Formal Charge0
    Complexity3140
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count14
    Defined Bond Stereocenter Count3
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3