Gallicynoic Acid D
PubChem CID: 24800194
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Gallicynoic Acid D, (Z,11S,14R)-11,14-dihydroxyoctadec-9-en-12-ynoic acid, Gallicynoate D, CHEBI:226962, 11,14-dihydroxyoctadeca-9Z-en-12-ynoic acid, (9Z,11S,14R)-11,14-Dihydroxyoctadec-9-en-12-ynoate, 1012860-89-7 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 375.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (Z,11S,14R)-11,14-dihydroxyoctadec-9-en-12-ynoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C18H30O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ABCUJZSRBYAWAE-CDLZWKSISA-N |
| Fcsp3 | 0.7222222222222222 |
| Logs | -3.76 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.695 |
| Compound Name | Gallicynoic Acid D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 310.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 310.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.3288908 |
| Inchi | InChI=1S/C18H30O4/c1-2-3-11-16(19)14-15-17(20)12-9-7-5-4-6-8-10-13-18(21)22/h9,12,16-17,19-20H,2-8,10-11,13H2,1H3,(H,21,22)/b12-9-/t16-,17+/m1/s1 |
| Smiles | CCCC[C@H](C#C[C@H](/C=C\CCCCCCCC(=O)O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chaenomeles Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients