Gallicynoic Acid A
PubChem CID: 24800364
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| Compound Synonyms | Gallicynoic Acid A, (Z,7S,10R)-7,10-dihydroxytetradec-5-en-8-ynoic acid, CHEBI:210572, 7,10-dihydroxytetradeca-5Z-en-8-ynoic acid, 1012860-86-4 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 321.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (Z,7S,10R)-7,10-dihydroxytetradec-5-en-8-ynoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C14H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WSAOFJBMEVAKDJ-ODBCZPJSSA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -2.437 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.329 |
| Compound Name | Gallicynoic Acid A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 254.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 254.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.8779211999999994 |
| Inchi | InChI=1S/C14H22O4/c1-2-3-7-12(15)10-11-13(16)8-5-4-6-9-14(17)18/h5,8,12-13,15-16H,2-4,6-7,9H2,1H3,(H,17,18)/b8-5-/t12-,13+/m1/s1 |
| Smiles | CCCC[C@H](C#C[C@H](/C=C\CCCC(=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