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ISJ

Summary
Name:(3R,4R)-3-[(1-carboxyethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid
Synonyms:Chorismic Acid
Formula:C10 H10 O6
Formal charge:0
Formula weight:226.183 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(3R,4R)-3-[(1-carboxyethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid
OpenEye OEToolkits1.7.2(3R,4R)-4-oxidanyl-3-(3-oxidanyl-3-oxidanylidene-prop-1-en-2-yl)oxy-cyclohexa-1,5-diene-1-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)C1=CC(O/C(C(=O)O)=C)C(O)C=C1
InChIInChI1.03InChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1
InChIKeyInChI1.03WTFXTQVDAKGDEY-HTQZYQBOSA-N
SMILES_CANONICALCACTVS3.370O[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O
SMILESCACTVS3.370O[CH]1C=CC(=C[CH]1OC(=C)C(O)=O)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.7.2C=C(C(=O)O)O[C@@H]1C=C(C=C[C@H]1O)C(=O)O
SMILESOpenEye OEToolkits1.7.2C=C(C(=O)O)OC1C=C(C=CC1O)C(=O)O

217705

PDB entries from 2024-03-27

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