Coα-[α-(5-methoxy-6-methylbenzimidazolyl)]-Coβ-adenosylcobamide 5'-phosphate

<i>Co</i>α-[α-(5-methoxy-6-methylbenzimidazolyl)]-<i>Co</i>β-adenosylcobamide 5'-phosphate




Chemical Formula:
C72H99N18O21P2CO
Molecular Weight:
1673.56 Daltons
Monoisotopic Mass:
1675.6274156519003 Daltons
SMILES:
CC%15(=C(OC)C=C%13(C(N%12(C%14(OC(COP([O-])(=O)[O-])C(OP([O-])(=O)OC(C)CNC(=O)CCC1(C(CC(N)=O)C2(C4(C)(C(C)(CC(N)=O)C(CCC(=O)N)C3(C(C)=C8(C(CC(=O)N)(C(CCC(N)=O)C7(C=C6(C(C)(C)C(CCC(N)=O)C5(C(C)=C1N2[Co---]([N+]=34)([N+]=56)([N+]=78)(CC9(C(C(O)C(O9)N%10(C=NC%11(C%10=NC=NC=%11N)))O))[N+](=C%12)%13))))C)))))(C))C(O)%14)))=C%15))
InChI:
1S/C62H91N13O18P2.C10H12N5O3.Co/c1-29-20-39-38(22-40(29)89-11)70-28-75(39)57-52(83)53(41(91-57)27-90-94(84,85)86)93-95(87,88)92-30(2)26-69-49(82)18-19-59(7)36(21-46(66)79)56-62(10)61(9,25-48(68)81)35(14-17-45(65)78)51(74-62)32(4)55-60(8,24-47(67)80)33(12-15-43(63)76)37(71-55)23-42-58(5,6)34(13-16-44(64)77)50(72-42)31(3)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20,22-23,28,30,33-36,41,52-53,56-57,83H,12-19,21,24-27H2,1-11H3,(H17,63,64,65,66,67,68,69,71,72,73,74,76,77,78,79,80,81,82,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-4/t30-,33-,34-,35-,36+,41-,52-,53-,56-,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1
InChIKey:
BJPVZZGWVLYHJG-CRNCEFDCSA-J

Synonyms
  • 5-methoxy-6-methylbenzimidazolyl cobamide 5'-phosphate

Databases
MetaCyc:  CPD-20836
PubChem (CID):  134820517