CRB
Summary
| Name: | [1R-(1ALPHA,3BETA,4ALPHA,5BETA)]-5-(PHOSPHONOMETHYL)-1,3,4-TRIHYDROXYCYCLOHEXANE-1-CARBOXYLIC ACID |
| Synonyms: | CARBAPHOSPHONATE |
| Formula: | C8 H15 O8 P |
| Formal charge: | 0 |
| Formula weight: | 270.174 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1S,3R,4R,5S)-1,3,4-trihydroxy-5-(phosphonomethyl)cyclohexanecarboxylic acid |
| OpenEye OEToolkits | 1.5.0 | (1S,3R,4R,5S)-1,3,4-trihydroxy-5-(phosphonomethyl)cyclohexane-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C1(O)CC(O)C(O)C(CP(=O)(O)O)C1 |
| SMILES_CANONICAL | CACTVS | 3.341 | O[C@@H]1C[C@@](O)(C[C@H](C[P](O)(O)=O)[C@H]1O)C(O)=O |
| SMILES | CACTVS | 3.341 | O[CH]1C[C](O)(C[CH](C[P](O)(O)=O)[CH]1O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1[C@@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)O)O)CP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C1C(C(C(CC1(C(=O)O)O)O)O)CP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C8H15O8P/c9-5-2-8(13,7(11)12)1-4(6(5)10)3-17(14,15)16/h4-6,9-10,13H,1-3H2,(H,11,12)(H2,14,15,16)/t4-,5-,6-,8+/m1/s1 |
| InChIKey | InChI | 1.03 | BKLICLLAHMTUPK-UNGCPHIMSA-N |
