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CHEBI:17582 - isochorismic acid

ChEBI IDCHEBI:17582
ChEBI Nameisochorismic acid
Stars
Secondary ChEBI IDsCHEBI:5997, CHEBI:14464, CHEBI:24883
Last Modified28 July 2014
DownloadsMolfile
FormulaC10H10O6
Net Charge0
Average Mass226.184
Monoisotopic Mass226.04774
SMILESC=C(O[C@H]1C=CC=C(C(=O)O)[C@@H]1O)C(=O)O
InChIInChI=1S/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m0/s1
InChIKeyNTGWPRCCOQCMGE-YUMQZZPRSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
isochorismic acid (CHEBI:17582) is a 5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid (CHEBI:36166)
isochorismic acid (CHEBI:17582) is conjugate acid of isochorismate(2−) (CHEBI:29780)
Incoming Relation(s)
isochorismate(2−) (CHEBI:29780) is conjugate base of isochorismic acid (CHEBI:17582)
IUPAC Name 
(5S,6S)-5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid
Synonym  Source
Isochorismic acidKEGG COMPOUND
Manual XrefsDatabases
C00885KEGG COMPOUND
C00007614KNApSAcK
C00000734KNApSAcK
Registry NumbersSources
Beilstein:2943868Beilstein
CAS:22642-82-6KEGG COMPOUND