Terminology Service for NFDI4Health
A47934(2-)
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http://purl.obolibrary.org/obo/CHEBI_76892
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.
Term info
Label
A47934(2-)
Subsets
3_STAR
charge
-2
formula
C58H42Cl3N7O21S
has obo namespace
chebi_ontology
has related synonym
A47934
id
CHEBI:76892
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
mass
1311.41300
monoisotopicmass
1309.12310
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
Term relations
Related from: