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CHEBI:76892 - A47934(2−)

ChEBI IDCHEBI:76892
ChEBI NameA47934(2−)
Stars
ASCII NameA47934(2-)
DefinitionAn organic anion obtained by deprotonation of the carboxy, sulfo and one of the hydroxy groups as well as protonation of the amino group of A47934; major species at pH 7.3.
Last Modified20 January 2014
SubmitterKAX
DownloadsMolfile
FormulaC58H42Cl3N7O21S
Net Charge-2
Average Mass1311.428
Monoisotopic Mass1309.12310
SMILES[NH3+][C@H]1C(=O)N[C@H]2Cc3ccc(c(Cl)c3)Oc3cc4cc(c3[O-])Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(O)cc(c2)Oc2cc1ccc2OS(=O)(=O)[O-])c1cc(Cl)c(O)c(c1)-c1c(O)cc(O)cc1[C@H](C(=O)[O-])NC3=O
InChIInChI=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-2/t34-,43+,44-,45+,46+,47+,48-,49+/m0/s1
InChIKeyHRGFAEUWEMDRRZ-RIZHWKQXSA-L
ChEBI Ontology
Outgoing Relation(s)
A47934(2−) (CHEBI:76892) is a organic anion (CHEBI:25696)
A47934(2−) (CHEBI:76892) is conjugate base of A47934 (CHEBI:29505)
Incoming Relation(s)
A47934 (CHEBI:29505) is conjugate acid of A47934(2−) (CHEBI:76892)
UniProt Name  Source
A47934UniProt
Manual XrefsDatabases
CPD-15750MetaCyc
Citations