J9P
Summary
| Name: | (11alpha,12alpha,13E,16S)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oic acid |
| Formula: | C21 H36 O5 |
| Formal charge: | 0 |
| Formula weight: | 368.508 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (11alpha,12alpha,13E,16S)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oic acid |
| OpenEye OEToolkits | 2.0.6 | 7-[(1~{R},2~{R},3~{R})-2-[(~{E},4~{S})-4-methyl-4-oxidanyl-oct-1-enyl]-3-oxidanyl-5-oxidanylidene-cyclopentyl]heptanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CCCCC(C\C=C\C1C(C(CC1O)=O)CCCCCCC(O)=O)(C)O |
| InChI | InChI | 1.03 | InChI=1S/C21H36O5/c1-3-4-13-21(2,26)14-9-11-17-16(18(22)15-19(17)23)10-7-5-6-8-12-20(24)25/h9,11,16-17,19,23,26H,3-8,10,12-15H2,1-2H3,(H,24,25)/b11-9+/t16-,17-,19-,21+/m1/s1 |
| InChIKey | InChI | 1.03 | CNWGPXZGIIOYDL-AGRNYGATSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCC[C@](C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O |
| SMILES | CACTVS | 3.385 | CCCC[C](C)(O)CC=C[CH]1[CH](O)CC(=O)[CH]1CCCCCCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCCC[C@@](C)(C/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCCCC(C)(CC=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O |
