BQ4
Summary
| Name: | (2Z)-2-hydroxy-4-(3-hydroxyphenyl)-4-oxobut-2-enoic acid |
| Synonyms: | 3-hydroxy-phenyldiketoacid |
| Formula: | C10 H8 O5 |
| Formal charge: | 0 |
| Formula weight: | 208.168 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2Z)-2-hydroxy-4-(3-hydroxyphenyl)-4-oxobut-2-enoic acid |
| OpenEye OEToolkits | 2.0.6 | (~{Z})-4-(3-hydroxyphenyl)-2-oxidanyl-4-oxidanylidene-but-2-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1ccc(O)cc1C([C@H]=C(C(O)=O)O)=O |
| InChI | InChI | 1.03 | InChI=1S/C10H8O5/c11-7-3-1-2-6(4-7)8(12)5-9(13)10(14)15/h1-5,11,13H,(H,14,15)/b9-5- |
| InChIKey | InChI | 1.03 | WWHSBYDKAHIVPP-UITAMQMPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)\C(O)=C\C(=O)c1cccc(O)c1 |
| SMILES | CACTVS | 3.385 | OC(=O)C(O)=CC(=O)c1cccc(O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(cc(c1)O)C(=O)/C=C(/C(=O)O)\O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(cc(c1)O)C(=O)C=C(C(=O)O)O |
