Gallicynoic Acid C
PubChem CID: 24800365
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| Compound Synonyms | Gallicynoic Acid C, (Z,9S,12R)-9,12-dihydroxyhexadec-7-en-10-ynoic acid, Gallicynoate C, CHEBI:205222, 9,12-dihydroxyhexadeca-7Z-en-10-ynoic acid, (7Z,9S,12R)-9,12-Dihydroxyhexadec-7-en-10-ynoate, 1012860-88-6 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 348.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (Z,9S,12R)-9,12-dihydroxyhexadec-7-en-10-ynoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C16H26O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IJBTXFFPFVNDAG-FZXWVIKQSA-N |
| Fcsp3 | 0.6875 |
| Logs | -3.234 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.894 |
| Compound Name | Gallicynoic Acid C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 282.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 282.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.6065559999999994 |
| Inchi | InChI=1S/C16H26O4/c1-2-3-9-14(17)12-13-15(18)10-7-5-4-6-8-11-16(19)20/h7,10,14-15,17-18H,2-6,8-9,11H2,1H3,(H,19,20)/b10-7-/t14-,15+/m1/s1 |
| Smiles | CCCC[C@H](C#C[C@H](/C=C\CCCCCC(=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