(9Z,11E,13E,15Z)-(114C)octadeca-9,11,13,15-tetraenoic acid
PubChem CID: 10378843
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 1.0 |
| Molecular Complexity | 335.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (9Z,11E,13E,15Z)-(114C)octadeca-9,11,13,15-tetraenoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.9 |
| Molecular Formula | C18H28O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IJTNSXPMYKJZPR-OAUSVTMXSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.763 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.741 |
| Compound Name | (9Z,11E,13E,15Z)-(114C)octadeca-9,11,13,15-tetraenoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 278.212 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.212 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 278.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -4.875455900337999 |
| Inchi | InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)/b4-3-,6-5+,8-7+,10-9-/i18+2 |
| Smiles | CC/C=C\C=C\C=C\C=C/CCCCCCC[14C](=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 4.0 |
- 1. Outgoing r'ship
FOUND_INto/from Holarrhena Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Impatiens Balsamina (Plant) Rel Props:Source_db:cmaup_ingredients