SKP
Summary
| Name: | 5-(1-CARBOXY-1-PHOSPHONOOXY-ETHOXYL)-4-HYDROXY-3-PHOSPHONOOXY-CYCLOHEX-1-ENECARBOXYLIC ACID |
| Synonyms: | 5-(1-CARBOXY-1-PHOSPHONOOXY-ETHOXYL)-SHIKIMATE-3-PHOSPHATE |
| Formula: | C10 H16 O14 P2 |
| Formal charge: | 0 |
| Formula weight: | 422.173 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3R,4S,5R)-5-[(1S)-1-carboxy-1-(phosphonooxy)ethoxy]-4-hydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid |
| OpenEye OEToolkits | 1.5.0 | (3R,4S,5R)-4-hydroxy-5-[(2S)-1-hydroxy-1-oxo-2-phosphonooxy-propan-2-yl]oxy-3-phosphonooxy-cyclohexene-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(OP(=O)(O)O)(OC1CC(=CC(OP(=O)(O)O)C1O)C(=O)O)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@](O[C@@H]1CC(=C[C@@H](O[P](O)(O)=O)[C@H]1O)C(O)=O)(O[P](O)(O)=O)C(O)=O |
| SMILES | CACTVS | 3.341 | C[C](O[CH]1CC(=C[CH](O[P](O)(O)=O)[CH]1O)C(O)=O)(O[P](O)(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@](C(=O)O)(O[C@@H]1CC(=C[C@H]([C@H]1O)OP(=O)(O)O)C(=O)O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C(=O)O)(OC1CC(=CC(C1O)OP(=O)(O)O)C(=O)O)OP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C10H16O14P2/c1-10(9(14)15,24-26(19,20)21)22-5-2-4(8(12)13)3-6(7(5)11)23-25(16,17)18/h3,5-7,11H,2H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)(H2,19,20,21)/t5-,6-,7+,10+/m1/s1 |
| InChIKey | InChI | 1.03 | QUQKBSPZUVNKIF-JQCUSGDOSA-N |
