Coα-[α-(benzimidazolyl)]-Coβ-adenosylcobamide 5'-phosphate

Chemical Formula:

C₇₀H₉₅N₁₈O₂₀P₂CO

Molecular Weight:

1629.507 Daltons

Monoisotopic Mass:

1631.6012009014003 Daltons

SMILES:

CC4(OP([O-])(=O)OC1(C(O)C(OC(COP([O-])(=O)[O-])1)N3(C2(=CC=CC=C2[N+](=C3)[Co---]89%11([N+]6(=C5(C(C)=C%12(C(CC(=O)N)(C(CCC(N)=O)C(C=C%10(C(C)(C)C(CCC(N)=O)C(C(C)=C7(C(CCC(NC4)=O)(C(CC(N)=O)C(C(C)(C(C)(CC(N)=O)C(CCC(=O)N)5)6)N78)C))=[N+]9%10))=[N+]%11%12)C))))(CC%13(C(C(O)C(O%13)N%14(C=NC%15(C%14=NC=NC=%15N)))O))))))

InChI:

1S/C60H87N13O17P2.C10H12N5O3.Co/c1-29(89-92(85,86)90-51-39(27-87-91(82,83)84)88-55(50(51)81)73-28-68-36-12-10-11-13-38(36)73)26-67-47(80)20-21-57(6)35(22-44(64)77)54-60(9)59(8,25-46(66)79)34(16-19-43(63)76)49(72-60)31(3)53-58(7,24-45(65)78)32(14-17-41(61)74)37(69-53)23-40-56(4,5)33(15-18-42(62)75)48(70-40)30(2)52(57)71-54;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h10-13,23,28-29,32-35,39,50-51,54-55,81H,14-22,24-27H2,1-9H3,(H17,61,62,63,64,65,66,67,69,70,71,72,74,75,76,77,78,79,80,82,83,84,85,86);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-4/t29-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;4-,6-,7-,10-;/m11./s1

InChIKey:

YMOSEEZREYQVCX-MFEWHAKXSA-J

Synonyms

benzimidazolyl cobamide 5'-phosphate

Databases

MetaCyc: CPD-20833

PubChem (CID): 134820389