loader
Please Wait
Applying Filters...
Close
4

Bora CDMO Bora CDMO

X
menu

    Market Place

    Market Place

    Post Enquiry

    Post Enquiry
    menu

    Technical details about Mecobalamin, learn more about the structure, uses, toxicity, action, side effects and more

    Client Email Product
    Menu

    Mecobalamin

    APIs // Active Pharmaceutical Ingredients

    DEVELOPMENTS

    PRICE INFORMATION

    DOSSIERs // Finished Dosage Forms

    RELATED EXCIPIENT COMPANIES

    EXCIPIENTS BY APPLICATIONS

    MARKET PLACE

    ANALYTICAL SOLUTION(s)

    DIGITAL CONTENT

    PharmaCompass

    PharmaCompass Sponsored Ads

    PharmaCompass Sponsored Ads

    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
    Post Enquiry
    POST ENQUIRY