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    Chemistry

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    Also known as: Hydroxocobalamin acetate, 22465-48-1, Akos015962296, Ac-1250
    Molecular Formula
    C64H94CoN13O17P
    Molecular Weight
    1407.4  g/mol
    InChI Key
    MJPZSCGRYJJDHB-RAYDDGHKSA-L
    Hydroxocobalamin Acetate
    1 2D Structure

    Hydroxocobalamin Acetate

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    acetic acid;cobalt(2+);[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2S)-1-[3-[(2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-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;hydrate
    2.1.2 InChI
    InChI=1S/C62H90N13O14P.C2H4O2.Co.H2O/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;1-2(3)4;;/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,(H,3,4);;1H2/q;;+2;/p-2/t31-,34+,35+,36+,37-,41?,52?,53?,56?,57?,59+,60-,61-,62-;;;/m0.../s1
    2.1.3 InChI Key
    MJPZSCGRYJJDHB-RAYDDGHKSA-L
    2.1.4 Canonical SMILES
    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.CC(=O)O.O.[Co+2]
    2.1.5 Isomeric SMILES
    CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])O[C@@H](C)CNC(=O)CC[C@@]\4([C@H](C5[C@]6([C@@]([C@@H](C(=N6)/C(=C\7/[C@@]([C@@H](C(=N7)/C=C\8/C([C@@H](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.CC(=O)O.O.[Co+2]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Hydroxocobalamin Acetate

    2. 22465-48-1

    3. Akos015962296

    4. Ac-1250

    2.3 Create Date
    2010-05-14
    3 Chemical and Physical Properties
    Molecular Weight 1407.4 g/mol
    Molecular Formula C64H94CoN13O17P
    Hydrogen Bond Donor Count11
    Hydrogen Bond Acceptor Count22
    Rotatable Bond Count16
    Exact Mass1406.596019 g/mol
    Monoisotopic Mass1406.596019 g/mol
    Topological Polar Surface Area490 Ų
    Heavy Atom Count96
    Formal Charge0
    Complexity3180
    Isotope Atom Count0
    Defined Atom Stereocenter Count9
    Undefined Atom Stereocenter Count5
    Defined Bond Stereocenter Count3
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count4

    API SUPPLIERS

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    HealthTech BioActives

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    Deccan Nutraceuticals Pvt. Ltd

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    Registration Number : 225MF10128

    Registrant's Address : 82 Avenue Raspail 94250 Gentilly France

    Initial Date of Registration : 2013-07-09

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    NDC Package Code : 82298-920

    Start Marketing Date : 2015-02-01

    End Marketing Date : 2025-12-31

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    Date of Issue : 2022-06-29

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    NDC Package Code : 61281-9700

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    Registrant Name : Insung Trading Co., Ltd.

    Registration Date : 2023-10-26

    Registration Number : 20231026-211-J-1555

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    DMF Review : Reviewed

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    Pay. Date : 2013-02-27

    DMF Number : 16152

    Submission : 2002-09-25

    Status : Active

    Type : II

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    Certificate Number : CEP 2001-179 - Rev 09

    Issue Date : 2024-08-01

    Type : Chemical

    Substance Number : 913

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    Registration Number : 218MF10374

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    Submission : 2023-07-24

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    Registrant Name : Pharmapia Co., Ltd.

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    DMF Number : 27229

    Submission : 2013-06-04

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    Certificate Number : CEP 2021-032 - Rev 00

    Issue Date : 2023-10-18

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    Substance Number : 913

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    Registration Number : 304MF10067

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    Hydroxocobalamin Acetate (EP)

    Date of Issue : 2022-06-29

    Valid Till : 2025-07-02

    Written Confirmation Number : WC-0218

    Address of the Firm : A-5/2, Late Parshuram Industrial Area, MIDC, Tal-Khed, Dist. Ratnagiri-415 722, ...

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