hydrogenobyrinate a,c-diamide

hydrogenobyrinate <i>a,c</i>-diamide




Chemical Formula:
C45H58N6O12
Molecular Weight:
874.986 Daltons
Monoisotopic Mass:
879.4503965187 Daltons
SMILES:
CC3(=C5(C(C(C(C4(N=C(C(C)=C1(C(C(CCC(=O)[O-])C(=N1)C=C2(C(C)(C)C(CCC(=O)[O-])C(=N2)3))(CC(=O)N)C))C(CCC([O-])=O)C(CC(=O)N)(C)4)C)[N+]5)CC(=O)[O-])(C)CCC(=O)[O-]))
InChI:
1S/C45H62N6O12/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61/h18,23-26,40,50H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-4/b28-18-,38-21-,39-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1
InChIKey:
BYLRAQWTUVCQLV-BRPYDKQXSA-J

Synonyms
  • hydrogenobyrinic acid a,c-diamide

Databases
MetaCyc:  CPD-688
ChEBI:  27914
PubChem (CID):  25244717
KEGG:  C06503
Seed:  cpd03913
MetaNetX:  MNXM1022