phenyl-Coβ-adenosylcobamide

phenyl-<i>Co</i>β-adenosylcobamide




Chemical Formula:
C69H96N16O18PCO
Molecular Weight:
1527.517 Daltons
Monoisotopic Mass:
1527.6236371047003 Daltons
SMILES:
CC(OP([O-])(=O)OC1(C(O)C(OC(CO)1)OC2(C=CC=CC=2)))CNC(=O)CCC3(C(CC(N)=O)C4(C6(C)(C(C)(CC(N)=O)C(CCC(=O)N)C5(C(C)=C%10(C(CC(=O)N)(C(CCC(N)=O)C9(C=C8(C(C)(C)C(CCC(N)=O)C7(C(C)=C3N4[Co--]([N+]=56)([N+]=78)([N+]=9%10)CC%11(C(C(O)C(O%11)N%12(C=NC%13(C%12=NC=NC=%13N)))O)))))C)))))(C)
InChI:
1S/C59H86N11O15P.C10H12N5O3.Co/c1-29(84-86(80,81)85-50-38(28-71)83-54(49(50)79)82-32-13-11-10-12-14-32)27-66-46(78)21-22-56(6)36(23-43(63)75)53-59(9)58(8,26-45(65)77)35(17-20-42(62)74)48(70-59)31(3)52-57(7,25-44(64)76)33(15-18-40(60)72)37(67-52)24-39-55(4,5)34(16-19-41(61)73)47(68-39)30(2)51(56)69-53;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h10-14,24,29,33-36,38,49-50,53-54,71,79H,15-23,25-28H2,1-9H3,(H15,60,61,62,63,64,65,66,67,68,69,70,72,73,74,75,76,77,78,80,81);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/t29-,33-,34-,35-,36+,38-,49-,50-,53-,54+,56-,57+,58+,59+;4-,6-,7-,10-;/m11./s1
InChIKey:
OSPUMPFVUQMUQH-SVTOEGCSSA-L

Synonyms
  • phenyl cobamide

Databases
MetaCyc:  CPD-20844
PubChem (CID):  134820411