SKM

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Summary

Name:(3R,4S,5R)-3,4,5-TRIHYDROXYCYCLOHEX-1-ENE-1-CARBOXYLIC ACID
Synonyms:SHIKIMATE
Formula:C7 H10 O5
Formal charge:0
Molecular weight:174.151 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(3R,4S,5R)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid
OpenEye OEToolkits1.5.0(3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)C1=CC(O)C(O)C(O)C1
SMILES_CANONICALCACTVS3.341O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O
SMILESCACTVS3.341O[CH]1CC(=C[CH](O)[CH]1O)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.5.0C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O
SMILESOpenEye OEToolkits1.5.0C1C(C(C(C=C1C(=O)O)O)O)O
InChIInChI1.03InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1
InChIKeyInChI1.03JXOHGGNKMLTUBP-HSUXUTPPSA-N
169117
PDB entries from 2020-09-23