3S4
Summary
| Name: | (3R)-5-hydroxy-3-methyl-3-(phosphonooxy)pentanoic acid |
| Formula: | C6 H13 O7 P |
| Formal charge: | 0 |
| Formula weight: | 228.137 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R)-5-hydroxy-3-methyl-3-(phosphonooxy)pentanoic acid |
| OpenEye OEToolkits | 1.7.6 | (3R)-3-methyl-5-oxidanyl-3-phosphonooxy-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(OC(CCO)(C)CC(=O)O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C6H13O7P/c1-6(2-3-7,4-5(8)9)13-14(10,11)12/h7H,2-4H2,1H3,(H,8,9)(H2,10,11,12)/t6-/m1/s1 |
| InChIKey | InChI | 1.03 | VWCNCYQNEAUWMQ-ZCFIWIBFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@](CCO)(CC(O)=O)O[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | C[C](CCO)(CC(O)=O)O[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@](CCO)(CC(=O)O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(CCO)(CC(=O)O)OP(=O)(O)O |
