prostaglandin A1(1-)
PubChem CID: 22796709
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| Compound Synonyms | prostaglandin A1(1-), prostaglandin A1 anion, CHEBI:57398, Q28487665, (13E,15S)-15-hydroxy-9-oxoprosta-10,13-dien-1-oate, 7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate |
|---|---|
| Topological Polar Surface Area | 77.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 433.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C20H31O4- |
| Prediction Swissadme | 0.0 |
| Inchi Key | BGKHCLZFGPIKKU-LDDQNKHRSA-M |
| Fcsp3 | 0.7 |
| Logs | -3.697 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.037 |
| Compound Name | prostaglandin A1(1-) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 335.222 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 335.222 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 335.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.7221768 |
| Inchi | InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/p-1/b14-12+/t16-,17-,18+/m0/s1 |
| Smiles | CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)[O-])O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Macrostemon (Plant) Rel Props:Source_db:cmaup_ingredients