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

<i>Co</i>α-[α-(5-hydroxybenzimidazolyl)]-<i>Co</i>β-adenosylcobamide 5'-phosphate




Chemical Formula:
C70H95N18O21P2CO
Molecular Weight:
1645.506 Daltons
Monoisotopic Mass:
1647.5961155235004 Daltons
SMILES:
CC4(OP([O-])(=O)OC1(C(O)C(OC(COP([O-])(=O)[O-])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/C60H87N13O18P2.C10H12N5O3.Co/c1-28(90-93(86,87)91-51-39(26-88-92(83,84)85)89-55(50(51)82)73-27-68-37-20-31(74)10-14-38(37)73)25-67-47(81)18-19-57(6)35(21-44(64)78)54-60(9)59(8,24-46(66)80)34(13-17-43(63)77)49(72-60)30(3)53-58(7,23-45(65)79)32(11-15-41(61)75)36(69-53)22-40-56(4,5)33(12-16-42(62)76)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;/h10,14,20,22,27-28,32-35,39,50-51,54-55,82H,11-13,15-19,21,23-26H2,1-9H3,(H18,61,62,63,64,65,66,67,69,70,71,72,74,75,76,77,78,79,80,81,83,84,85,86,87);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-4/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;4-,6-,7-,10-;/m11./s1
InChIKey:
PAQVRHOJPMQAHE-KHWGXDHISA-J

Databases
MetaCyc:  CPD-20855
PubChem (CID):  134819966