4-methylphenyl-Coβ-adenosylcobamide

4-methylphenyl-<i>Co</i>β-adenosylcobamide




Chemical Formula:
C70H98N16O18PCO
Molecular Weight:
1541.544 Daltons
Monoisotopic Mass:
1541.6392871689002 Daltons
SMILES:
CC1(=CC=C(C=C1)OC%13(OC(CO)C(OP([O-])(=O)OC(C)CNC(=O)CCC2(C(CC(N)=O)C3(C5(C)(C(C)(CC(N)=O)C(CCC(=O)N)C4(C(C)=C9(C(CC(=O)N)(C(CCC(N)=O)C8(C=C7(C(C)(C)C(CCC(N)=O)C6(C(C)=C2N3[Co--]([N+]=45)([N+]=67)([N+]=89)CC%10(C(C(O)C(O%10)N%11(C=NC%12(C%11=NC=NC=%12N)))O)))))C)))))(C))C(O)%13))
InChI:
1S/C60H88N11O15P.C10H12N5O3.Co/c1-29-11-13-33(14-12-29)83-55-50(80)51(39(28-72)84-55)86-87(81,82)85-30(2)27-67-47(79)21-22-57(7)37(23-44(64)76)54-60(10)59(9,26-46(66)78)36(17-20-43(63)75)49(71-60)32(4)53-58(8,25-45(65)77)34(15-18-41(61)73)38(68-53)24-40-56(5,6)35(16-19-42(62)74)48(69-40)31(3)52(57)70-54;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h11-14,24,30,34-37,39,50-51,54-55,72,80H,15-23,25-28H2,1-10H3,(H15,61,62,63,64,65,66,67,68,69,70,71,73,74,75,76,77,78,79,81,82);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/t30-,34-,35-,36-,37+,39-,50-,51-,54-,55+,57-,58+,59+,60+;4-,6-,7-,10-;/m11./s1
InChIKey:
FHHFFICYIGRCKM-WQIXFEILSA-L

Synonyms
  • p-cresolyl adenosylcobamide
  • 4-methylphenyl adenosylcobamide

Databases
MetaCyc:  CPD-20842
PubChem (CID):  134820306