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CHEBI:63295 - DY-678(3−)

ChEBI IDCHEBI:63295
ChEBI NameDY-678(3−)
Stars
ASCII NameDY-678(3-)
DefinitionAn organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of 4-{3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)-1,3-dihydro-2H-indol-2-ylidene]prop-1-en-1-yl}-8,8-dimethyl-2-phenyl-6-(sulfomethyl)-9-(3-sulfopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium
Last Modified28 November 2011
SubmitterSteve
DownloadsMolfile
FormulaC43H45N2O15S4
Net Charge-3
Average Mass958.100
Monoisotopic Mass957.17192
SMILES[H]C(C([H])=C1N(CCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc2C1(C)CCCC(=O)O)=C([H])c1cc(-c2ccccc2)[o+]c2cc3c(cc12)C(CS(=O)(=O)[O-])=CC(C)(C)N3CCCS(=O)(=O)[O-]
InChIInChI=1S/C43H48N2O15S4/c1-42(2)27-31(28-63(54,55)56)33-25-34-30(23-38(29-11-5-4-6-12-29)60-39(34)26-37(33)45(42)20-10-22-62(51,52)53)13-7-14-40-43(3,18-8-15-41(46)47)35-24-32(64(57,58)59)16-17-36(35)44(40)19-9-21-61(48,49)50/h4-7,11-14,16-17,23-27H,8-10,15,18-22,28H2,1-3H3,(H4-,46,47,48,49,50,51,52,53,54,55,56,57,58,59)/p-3
InChIKeyIJKGRMHJXRTGHI-UHFFFAOYSA-K
ChEBI Ontology
Outgoing Relation(s)
DY-678(3−) (CHEBI:63295) is a organosulfonate oxoanion (CHEBI:33554)
Incoming Relation(s)
DY-678 (CHEBI:51969) has part DY-678(3−) (CHEBI:63295)
Synonym  Source
DY-678 trianionChEBI