ISC

(5S,6S)-5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid

Created: 2003-01-15
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count26
Chiral Atom Count2
Bond Count26
Aromatic Bond Count0
2D diagram of ISC
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Chemical Component Summary

Name(5S,6S)-5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid
SynonymsISOCHORISMIC ACID
Systematic Name (OpenEye OEToolkits)(5S,6S)-6-oxidanyl-5-(3-oxidanyl-3-oxidanylidene-prop-1-en-2-yl)oxy-cyclohexa-1,3-diene-1-carboxylic acid
FormulaC10 H10 O6
Molecular Weight226.183
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C1=CC=CC(O/C(C(=O)O)=C)C1O
SMILESCACTVS3.370O[CH]1[CH](OC(=C)C(O)=O)C=CC=C1C(O)=O
SMILESOpenEye OEToolkits1.7.2C=C(C(=O)O)OC1C=CC=C(C1O)C(=O)O
Canonical SMILESCACTVS3.370 O[C@@H]1[C@@H](OC(=C)C(O)=O)C=CC=C1C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.2 C=C(C(=O)O)O[C@H]1C=CC=C([C@@H]1O)C(=O)O
InChIInChI1.03 InChI=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
InChIKeyInChI1.03 NTGWPRCCOQCMGE-YUMQZZPRSA-N

Drug Info: DrugBank

DrugBank IDDB02793 
NameIsochorismic Acid
Groups experimental
SynonymsIsochorismic Acid
Categories
  • Acids, Carbocyclic
  • Cyclohexanecarboxylic Acids
  • Cyclohexanes
  • Cyclohexenes
  • Cycloparaffins
CAS number22642-82-6

Drug Targets

NameTarget SequencePharmacological ActionActions
Phenazine biosynthesis protein PhzDMSGIPEITAYPLPTAQQLPANLARWSLEPRRAVLLVHDMQRYFLRPLPES...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 189062
ChEBI CHEBI:17582