(Z,3S,11S,14S)-3,11,14-trihydroxyoctadec-9-en-12-ynoic acid
PubChem CID: 162935480
Connections displayed (default: 10).
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| Topological Polar Surface Area | 98.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 404.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (Z,3S,11S,14S)-3,11,14-trihydroxyoctadec-9-en-12-ynoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C18H30O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IRDUBXGVWQSMKQ-AXGJCRNTSA-N |
| Fcsp3 | 0.7222222222222222 |
| Logs | -2.952 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.084 |
| Compound Name | (Z,3S,11S,14S)-3,11,14-trihydroxyoctadec-9-en-12-ynoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 326.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 326.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.5838846 |
| Inchi | InChI=1S/C18H30O5/c1-2-3-9-15(19)12-13-16(20)10-7-5-4-6-8-11-17(21)14-18(22)23/h7,10,15-17,19-21H,2-6,8-9,11,14H2,1H3,(H,22,23)/b10-7-/t15-,16-,17-/m0/s1 |
| Smiles | CCCC[C@@H](C#C[C@H](/C=C\CCCCC[C@@H](CC(=O)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