Coα-[α-(adenin-9-yl)]-Coβ-adenosylcobamide 5'-phosphate

<i>Co</i>α-[α-(adenin-9-yl)]-<i>Co</i>β-adenosylcobamide 5'-phosphate




Chemical Formula:
C68H94N21O20P2CO
Molecular Weight:
1646.497 Daltons
Monoisotopic Mass:
1648.6025978849 Daltons
SMILES:
CC4(OP([O-])(=O)OC1(C(O)C(OC(COP([O-])(=O)[O-])1)N3(C2(C(N)=NC=NC=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/C58H86N16O17P2.C10H12N5O3.Co/c1-26(90-93(86,87)91-47-34(23-88-92(83,84)85)89-53(46(47)82)74-25-69-52-45(74)51(65)67-24-68-52)22-66-42(81)16-17-55(6)32(18-39(62)78)50-58(9)57(8,21-41(64)80)31(12-15-38(61)77)44(73-58)28(3)49-56(7,20-40(63)79)29(10-13-36(59)75)33(70-49)19-35-54(4,5)30(11-14-37(60)76)43(71-35)27(2)48(55)72-50;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,24-26,29-32,34,46-47,50,53,82H,10-18,20-23H2,1-9H3,(H19,59,60,61,62,63,64,65,66,67,68,70,71,72,73,75,76,77,78,79,80,81,83,84,85,86,87);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-4/t26-,29+,30+,31+,32-,34+,46+,47+,50+,53-,55-,56-,57-,58-;4-,6-,7-,10-;/m01./s1
InChIKey:
CBLVWZGLMIKBQV-DEWHXLKRSA-J

Databases
MetaCyc:  CPD-20856
PubChem (CID):  134820099