Coα-[α-(5-hydroxybenzimidazolyl)]-Coβ-adenosylcobamide

Chemical Formula:

C₇₀H₉₆N₁₈O₁₈PCO

Molecular Weight:

1567.542 Daltons

Monoisotopic Mass:

1567.6297851151003 Daltons

SMILES:

CC4(OP([O-])(=O)OC1(C(O)C(OC(CO)1)N3(C2(C=CC(O)=CC=2[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/C60H86N13O15P.C10H12N5O3.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(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;/h10,14,20,22,27-28,32-35,39,50-51,54-55,74,83H,11-13,15-19,21,23-26H2,1-9H3,(H16,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,82,84,85);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;4-,6-,7-,10-;/m11./s1

InChIKey:

JPJSTPJZOJKNFM-KHWGXDHISA-L

Synonyms

adenosyl factor III

Databases

MetaCyc: CPD-20849

PubChem (CID): 134820229