Coα-[α-(2-methyladenin-7-yl)]-Coβ-adenosylcobamide

<i>Co</i>α-[α-(2-methyladenin-7-yl)]-<i>Co</i>β-adenosylcobamide




Chemical Formula:
C69H97N21O17PCO
Molecular Weight:
1582.559 Daltons
Monoisotopic Mass:
1582.6519175407004 Daltons
SMILES:
CC4(OP([O-])(=O)OC1(C(O)C(OC(CO)1)N3(C2(C(N)=NC(C)=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/C59H87N16O14P.C10H12N5O3.Co/c1-26(88-90(85,86)89-48-35(24-76)87-54(47(48)84)75-25-68-53-46(75)52(66)69-29(4)70-53)23-67-43(83)17-18-56(7)33(19-40(63)80)51-59(10)58(9,22-42(65)82)32(13-16-39(62)79)45(74-59)28(3)50-57(8,21-41(64)81)30(11-14-37(60)77)34(71-50)20-36-55(5,6)31(12-15-38(61)78)44(72-36)27(2)49(56)73-51;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20,25-26,30-33,35,47-48,51,54,76,84H,11-19,21-24H2,1-10H3,(H17,60,61,62,63,64,65,66,67,69,70,71,72,73,74,77,78,79,80,81,82,83,85,86);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/t26-,30+,31+,32+,33-,35+,47+,48+,51+,54-,56-,57-,58-,59-;4-,6-,7-,10-;/m01./s1
InChIKey:
KIEGZOJCNMVGDW-ZMWWDFKYSA-L

Synonyms
  • adenosyl-factor A
  • pseudo-adenosylcobamide B12d

Databases
MetaCyc:  CPD-20853
PubChem (CID):  134820035