A47934
Chemical Formula:
C58H43N7O21SCL3
Molecular Weight:
1312.431 Daltons
Monoisotopic Mass:
1312.145480365 Daltons
SMILES:
C1(C=C9(C(Cl)=CC=1C[CH]%10(NC(C([N+])C%11(=CC=C(OS(=O)(=O)[O-])C(OC2(C=C(C=C(C=2)[CH](C(NC7(C3(=CC(=C(C(=C3)OC4(C(Cl)=CC(=CC=4)C([CH]6(C(NC(C(=O)[O-])C8(C=C(C=C(C(C5(=C(C(=CC(=C5)[CH](C(N6)=O)NC7=O)Cl)O))=8)O)O))=O))O))O)O9)))=O)NC%10=O)O))=C%11))=O)))
InChI:
1S/C58H44Cl3N7O21S/c59-31-7-20-1-4-36(31)87-40-15-25-16-41(51(40)74)88-37-5-3-22(12-32(37)60)49(72)48-57(80)67-47(58(81)82)29-18-27(70)19-35(71)42(29)30-11-24(13-33(61)50(30)73)45(56(79)68-48)65-55(78)46(25)66-54(77)44-23-9-26(69)17-28(10-23)86-39-14-21(2-6-38(39)89-90(83,84)85)43(62)53(76)63-34(8-20)52(75)64-44/h1-7,9-19,34,43-49,69-74H,8,62H2,(H,63,76)(H,64,75)(H,65,78)(H,66,77)(H,67,80)(H,68,79)(H,81,82)(H,83,84,85)/p-1/t34-,43+,44+,45-,46-,47+,48+,49-/m1/s1
InChIKey:
Databases
MetaCyc:
CPD-15750
PubChem (CID):
90657372
MetaboLights:
MTBLC29505
ChEBI:
29505
KEGG:
C12016
Seed:
cpd08809
MetaNetX:
MNXM39859