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HVS

Summary
Name:(1Z,3E)-5-carboxy-3-methyl-5-oxo-1-phenylpenta-1,3-dien-1-olate
Formula:C13 H11 O4
Formal charge:-1
Formula weight:231.224 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1Z,3E)-5-carboxy-3-methyl-5-oxo-1-phenylpenta-1,3-dien-1-olate
OpenEye OEToolkits2.0.6(1~{Z},3~{E})-3-methyl-6-oxidanyl-5,6-bis(oxidanylidene)-1-phenyl-hexa-1,3-dien-1-olate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C(/c1ccccc1)(=C\C(C)=[C@H]C(=O)C(O)=O)[O-]
InChIInChI1.03InChI=1S/C13H12O4/c1-9(8-12(15)13(16)17)7-11(14)10-5-3-2-4-6-10/h2-8,14H,1H3,(H,16,17)/p-1/b9-8+,11-7-
InChIKeyInChI1.03JCSKQBIZFFCCKU-UVTPKQPNSA-M
SMILES_CANONICALCACTVS3.385CC(\C=C([O-])\c1ccccc1)=C/C(=O)C(O)=O
SMILESCACTVS3.385CC(C=C([O-])c1ccccc1)=CC(=O)C(O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.6C/C(=C\C(=O)C(=O)O)/C=C(/c1ccccc1)\[O-]
SMILESOpenEye OEToolkits2.0.6CC(=CC(=O)C(=O)O)C=C(c1ccccc1)[O-]

222415

数据于2024-07-10公开中

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