Gallicynoic Acid H
PubChem CID: 24800368
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| Compound Synonyms | Gallicynoic Acid H, (9S,12R)-9,12-dihydroxyhexadec-10-ynoic acid, Gallicynoate H, CHEBI:203782, 1012860-93-3 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 313.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (9S,12R)-9,12-dihydroxyhexadec-10-ynoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C16H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VAEJVKIWYRYFDG-CABCVRRESA-N |
| Fcsp3 | 0.8125 |
| Logs | -3.248 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.519 |
| Compound Name | Gallicynoic Acid H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 284.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 284.39 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7483551999999998 |
| Inchi | InChI=1S/C16H28O4/c1-2-3-9-14(17)12-13-15(18)10-7-5-4-6-8-11-16(19)20/h14-15,17-18H,2-11H2,1H3,(H,19,20)/t14-,15+/m1/s1 |
| Smiles | CCCC[C@H](C#C[C@H](CCCCCCCC(=O)O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chaenomeles Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients