precorrin-6A
Chemical Formula:
C44H46N4O16
Molecular Weight:
886.865 Daltons
Monoisotopic Mass:
894.3534817078 Daltons
SMILES:
CC5(C3(=NC(C4(NC(=CC1(C(C(CCC(=O)[O-])=C(N=1)CC2(C(=C(CCC(=O)[O-])C(=N2)C3)CC([O-])=O)C)(CC(=O)[O-])C))C(CCC([O-])=O)C(CC(=O)[O-])(C)4)C)=C(CC(=O)[O-])5))CCC(=O)[O-]
InChI:
1S/C44H54N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h17,23,48H,6-16,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/p-8/b27-17-/t23-,40-,41+,42+,43?,44+/m1/s1
InChIKey:
Synonyms
- precorrin-6x
Databases
MetaCyc:
CPD-675
ChEBI:
27513
PubChem (CID):
90657859
KEGG:
C06320
Seed:
cpd03761
MetaNetX:
MNXM1496