S3P

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Summary

Name:SHIKIMATE-3-PHOSPHATE
Formula:C7 H11 O8 P
Formal charge:0
Molecular weight:254.131 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(3R,4S,5R)-4,5-dihydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid
OpenEye OEToolkits1.5.0(3R,4S,5R)-4,5-dihydroxy-3-phosphonooxy-cyclohexene-1-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)C1=CC(OP(=O)(O)O)C(O)C(O)C1
SMILES_CANONICALCACTVS3.341O[C@@H]1CC(=C[C@@H](O[P](O)(O)=O)[C@H]1O)C(O)=O
SMILESCACTVS3.341O[CH]1CC(=C[CH](O[P](O)(O)=O)[CH]1O)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.5.0C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OP(=O)(O)O)O)O
SMILESOpenEye OEToolkits1.5.0C1C(C(C(C=C1C(=O)O)OP(=O)(O)O)O)O
InChIInChI1.03InChI=1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/t4-,5-,6+/m1/s1
InChIKeyInChI1.03QYOJSKGCWNAKGW-PBXRRBTRSA-N