ICA
Summary
| Name: | ISOCITRATE CALCIUM COMPLEX |
| Formula: | C6 H7 Ca O7 |
| Formal charge: | 0 |
| Formula weight: | 231.194 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S})-3-carboxy-1,5-bis(oxidanyl)-1,5-bis(oxidanylidene)pentan-2-yl]oxycalcium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C6H7O7.Ca.H/c7-3(8)1-2(5(10)11)4(9)6(12)13;;/h2,4H,1H2,(H,7,8)(H,10,11)(H,12,13);;/q-1;+1;/t2-,4+;;/m0../s1 |
| InChIKey | InChI | 1.06 | AHEGTOWQUJMCIO-YCWPWOODSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)C[C@@H]([C@@H](O[Ca])C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | OC(=O)C[CH]([CH](O[Ca])C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C([C@@H]([C@H](C(=O)O)O[Ca])C(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C(C(C(C(=O)O)O[Ca])C(=O)O)C(=O)O |
