KET
Summary
| Name: | 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYLENE)-AMINO]-SUCCINIC ACID |
| Synonyms: | PYRIDOXYLIDENE-ASPARTIC ACID-5-MONOPHOSPHATE |
| Formula: | C12 H16 N2 O9 P |
| Formal charge: | 1 |
| Formula weight: | 363.237 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridinium-4-yl}methylidene)-L-aspartic acid |
| OpenEye OEToolkits | 1.5.0 | 2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-1-ium-4-yl]methylideneamino]butanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)CC(/N=C/c1c(c[nH+]c(c1O)C)COP(=O)(O)O)C(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1[nH+]cc(CO[P](O)(O)=O)c(C=N[C@@H](CC(O)=O)C(O)=O)c1O |
| SMILES | CACTVS | 3.341 | Cc1[nH+]cc(CO[P](O)(O)=O)c(C=N[CH](CC(O)=O)C(O)=O)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(c(c(c[nH+]1)COP(=O)(O)O)C=NC(CC(=O)O)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(c(c(c[nH+]1)COP(=O)(O)O)C=NC(CC(=O)O)C(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C12H15N2O9P/c1-6-11(17)8(4-14-9(12(18)19)2-10(15)16)7(3-13-6)5-23-24(20,21)22/h3-4,9,17H,2,5H2,1H3,(H,15,16)(H,18,19)(H2,20,21,22)/p+1/b14-4+/t9-/m0/s1 |
| InChIKey | InChI | 1.03 | OEULMZWKJBFRJF-LPQZUGQSSA-O |
