G9Z
Summary
| Name: | agropinic acid |
| Formula: | C11 H17 N O8 |
| Formal charge: | 0 |
| Formula weight: | 291.255 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-5-oxidanylidene-1-[(2~{R},3~{R},4~{R},5~{R})-2,3,4,5,6-pentakis(oxidanyl)hexyl]-2~{H}-pyrrole-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C11H17NO8/c13-4-7(15)10(18)9(17)6(14)3-12-5(11(19)20)1-2-8(12)16/h1-2,5-7,9-10,13-15,17-18H,3-4H2,(H,19,20)/t5-,6+,7+,9+,10+/m0/s1 |
| InChIKey | InChI | 1.03 | WYIHPABVKQQJFB-SZWOQXJISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CN1[C@@H](C=CC1=O)C(O)=O |
| SMILES | CACTVS | 3.385 | OC[CH](O)[CH](O)[CH](O)[CH](O)CN1[CH](C=CC1=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C1=CC(=O)N([C@@H]1C(=O)O)C[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | C1=CC(=O)N(C1C(=O)O)CC(C(C(C(CO)O)O)O)O |
