CHEBI:76892 - A47934(2−)

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ChEBI Name A47934(2−) ChEBI ID CHEBI:76892 ChEBI ASCII Name A47934(2-) Definition An 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. Stars This entity has been manually annotated by the ChEBI Team. Submitter KAX Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C58H42Cl3N7O21S Net Charge -2 Average Mass 1311.41300 Monoisotopic Mass 1309.12310 InChI 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-2/t34-,43+,44-,45+,46+,47+,48-,49+/m0/s1 InChIKey HRGFAEUWEMDRRZ-RIZHWKQXSA-L SMILES [NH3+][C@@H]1c2ccc(OS([O-])(=O)=O)c(Oc3cc(O)cc(c3)[C@@H]3NC(=O)[C@H](Cc4ccc(Oc5cc6cc(Oc7ccc(cc7Cl)[C@@H](O)[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]6NC3=O)c3cc(Cl)c(O)c(c3)-c3c(O)cc(O)cc3[C@@H](NC7=O)C([O-])=O)c5[O-])c(Cl)c4)NC1=O)c2 ChEBI Ontology Outgoing A47934(2−) (CHEBI:76892) is a organic anion (CHEBI:25696) A47934(2−) (CHEBI:76892) is conjugate base of A47934 (CHEBI:29505) Incoming A47934 (CHEBI:29505) is conjugate acid of A47934(2−) (CHEBI:76892) Synonym Source A47934 UniProt Manual Xref Database CPD-15750 MetaCyc View more database links Citation Type Source 17329243 PubMed citation SUBMITTER Last Modified 20 January 2014