cobyrinic acid

[1. Corrin with 8 methyl groups at positions 1, 2, 5, 7, 12 (2), 15, and 17; —CH2COOH groups at positions 2, 7, and 18; —CH2CH2COOH groups at positions 3, 8, 13, and 17; and divalent cobalt centered among the four nitrogens. The acid side chains are designated, in numeric order, a, b, c, d, e, f, and g. It is a part of the vitamin B12 structure.

Molecular Formula: C₄₅H₅₉CoN₄O₁₄⁺

InChI: InChI=1/C45H60N4O14.Co/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H8,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1/fC45H59N4O14.Co/h50,52,54,56,58,60,62H;/q-1;m/b28-18-,38-21-,39-22-;

InChIKey: InChIKey=ZRAQEEAQQLYOBK-TXUJKVHLDM
SMILES: [H][C@@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)C3=C(C)C4=[N]5C(=CC6=[N]7C(=C(C)C8=[N]([C@]1(C)[C@@](C)(CC(O)=O)[C@@H]8CCC(O)=O)[Co+]57N23)[C@@](C)(CC(O)=O)[C@@H]6CCC(O)=O)C(C)(C)[C@@H]4CCC(O)=O

CAS number 33593-50-9

Names:
    CHEBI:33907
    Cobyrinate
    Cobyrinic acid
    cobyrinic acid
    Cobyrinic acid
    cobyrinic acid
    33593-50-9

Registries:
    PubChem CID 9548594
    CAS 33593-50-9 (from NIST)
    ChEBI 33907
    Kegg C05773
    PubChem ID 14717803
    PubChem ID 8068