XPG
Summary
| Name: | 7-[(1R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoic acid |
| Synonyms: | Prostaglandin E1 |
| Formula: | C20 H34 O5 |
| Formal charge: | 0 |
| Formula weight: | 354.481 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (11alpha,12alpha,13E,15S)-11,15-dihydroxy-9-oxoprost-13-en-1-oic acid |
| OpenEye OEToolkits | 1.7.6 | 7-[(1R,2R,3R)-3-oxidanyl-5-oxidanylidene-2-[(E,3S)-3-oxidanyloct-1-enyl]cyclopentyl]heptanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CCCCCCC1C(=O)CC(O)C1/C=C/C(O)CCCCC |
| InChI | InChI | 1.03 | InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1 |
| InChIKey | InChI | 1.03 | GMVPRGQOIOIIMI-DWKJAMRDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O |
| SMILES | CACTVS | 3.385 | CCCCC[CH](O)C=C[CH]1[CH](O)CC(=O)[CH]1CCCCCCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCCCC(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O |
