(9S,10R,11R,12Z,15Z)-9,10,11-trihydroxyoctadeca-12,15-dienoic acid
PubChem CID: 44139364
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| Compound Synonyms | CHEMBL565090 |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 351.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (9S,10R,11R,12Z,15Z)-9,10,11-trihydroxyoctadeca-12,15-dienoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C18H32O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KFINXCASWPGHEW-KBDXMMPDSA-N |
| Fcsp3 | 0.7222222222222222 |
| Logs | -3.097 |
| Rotatable Bond Count | 14.0 |
| Logd | 0.884 |
| Compound Name | (9S,10R,11R,12Z,15Z)-9,10,11-trihydroxyoctadeca-12,15-dienoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 328.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.7037837999999996 |
| Inchi | InChI=1S/C18H32O5/c1-2-3-4-6-9-12-15(19)18(23)16(20)13-10-7-5-8-11-14-17(21)22/h3-4,9,12,15-16,18-20,23H,2,5-8,10-11,13-14H2,1H3,(H,21,22)/b4-3-,12-9-/t15-,16+,18+/m1/s1 |
| Smiles | CC/C=C\C/C=C\[C@H]([C@@H]([C@H](CCCCCCCC(=O)O)O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dracontium Loretense (Plant) Rel Props:Source_db:cmaup_ingredients