BC8
Summary
| Name: | beta-citryl-L-glutamic acid |
| Formula: | C11 H15 N O10 |
| Formal charge: | 0 |
| Formula weight: | 321.238 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[3-carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]-L-glutamic acid |
| OpenEye OEToolkits | 1.9.2 | 3-[[(2S)-1,5-bis(oxidanyl)-1,5-bis(oxidanylidene)pentan-2-yl]carbamoyl]-3-oxidanyl-pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC(=O)CC(O)(CC(O)=O)C(=O)NC(C(=O)O)CCC(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C11H15NO10/c13-6(14)2-1-5(9(19)20)12-10(21)11(22,3-7(15)16)4-8(17)18/h5,22H,1-4H2,(H,12,21)(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t5-/m0/s1 |
| InChIKey | InChI | 1.03 | GAQNUGISBQJMKO-YFKPBYRVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CC[C@H](NC(=O)C(O)(CC(O)=O)CC(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | OC(=O)CC[CH](NC(=O)C(O)(CC(O)=O)CC(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C(CC(=O)O)[C@@H](C(=O)O)NC(=O)C(CC(=O)O)(CC(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | C(CC(=O)O)C(C(=O)O)NC(=O)C(CC(=O)O)(CC(=O)O)O |
