N87
Summary
| Name: | (1R,4R,5R)-1,4,5-trihydroxy-3-[3-(phenylcarbonyl)phenyl]cyclohex-2-ene-1-carboxylic acid |
| Formula: | C20 H18 O6 |
| Formal charge: | 0 |
| Formula weight: | 354.353 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,4R,5R)-3-(3-benzoylphenyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid |
| OpenEye OEToolkits | 1.7.0 | (1R,4R,5R)-1,4,5-trihydroxy-3-[3-(phenylcarbonyl)phenyl]cyclohex-2-ene-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C3(O)C=C(c2cccc(C(=O)c1ccccc1)c2)C(O)C(O)C3 |
| SMILES_CANONICAL | CACTVS | 3.370 | O[C@@H]1C[C@@](O)(C=C([C@H]1O)c2cccc(c2)C(=O)c3ccccc3)C(O)=O |
| SMILES | CACTVS | 3.370 | O[CH]1C[C](O)(C=C([CH]1O)c2cccc(c2)C(=O)c3ccccc3)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1ccc(cc1)C(=O)c2cccc(c2)C3=C[C@](C[C@H]([C@@H]3O)O)(C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1ccc(cc1)C(=O)c2cccc(c2)C3=CC(CC(C3O)O)(C(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C20H18O6/c21-16-11-20(26,19(24)25)10-15(18(16)23)13-7-4-8-14(9-13)17(22)12-5-2-1-3-6-12/h1-10,16,18,21,23,26H,11H2,(H,24,25)/t16-,18-,20+/m1/s1 |
| InChIKey | InChI | 1.03 | XHOCFTKQBAZROZ-POAQFYNOSA-N |
