EPS

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Summary

Name:5-[(1-CARBOXYVINYL)OXY]-4-HYDROXY-3-(PHOSPHONOOXY)CYCLOHEX-1-ENE-1-CARBOXYLIC ACID
Synonyms:5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE
Formula:C10 H13 O10 P
Formal charge:0
Molecular weight:324.178 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(3R,4S,5R)-5-[(1-carboxyethenyl)oxy]-4-hydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid
OpenEye OEToolkits1.5.0(3R,4S,5R)-4-hydroxy-5-(3-hydroxy-3-oxo-prop-1-en-2-yl)oxy-3-phosphonooxy-cyclohexene-1-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)C1=CC(OP(=O)(O)O)C(O)C(O/C(C(=O)O)=C)C1
SMILES_CANONICALCACTVS3.341O[C@H]1[C@@H](CC(=C[C@H]1O[P](O)(O)=O)C(O)=O)OC(=C)C(O)=O
SMILESCACTVS3.341O[CH]1[CH](CC(=C[CH]1O[P](O)(O)=O)C(O)=O)OC(=C)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.5.0C=C(C(=O)O)O[C@@H]1CC(=C[C@H]([C@H]1O)OP(=O)(O)O)C(=O)O
SMILESOpenEye OEToolkits1.5.0C=C(C(=O)O)OC1CC(=CC(C1O)OP(=O)(O)O)C(=O)O
InChIInChI1.03InChI=1S/C10H13O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11H,1-2H2,(H,12,13)(H,14,15)(H2,16,17,18)/t6-,7-,8+/m1/s1
InChIKeyInChI1.03QUTYKIXIUDQOLK-PRJMDXOYSA-N
169117
PDB entries from 2020-09-23