A1CA1
Summary
| Name: | (2S)-2-hydroperoxy-2-hydroxypentanedioic acid |
| Formula: | C5 H8 O7 |
| Formal charge: | 0 |
| Formula weight: | 180.113 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2S)-2-hydroperoxy-2-hydroxypentanedioic acid |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S})-2-(dioxidanyl)-2-oxidanyl-pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OC(=O)CCC(O)(OO)C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C5H8O7/c6-3(7)1-2-5(10,12-11)4(8)9/h10-11H,1-2H2,(H,6,7)(H,8,9)/t5-/m0/s1 |
| InChIKey | InChI | 1.06 | IHRVEKFTFSYRQQ-YFKPBYRVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OO[C@@](O)(CCC(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | OO[C](O)(CCC(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C(C[C@](C(=O)O)(O)OO)C(=O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | C(CC(C(=O)O)(O)OO)C(=O)O |
