(9S,10E,12S,13S,15S,16E)-9,12,13,15-tetrahydroxyoctadeca-10,16-dienoic acid
PubChem CID: 102339347
Connections displayed (default: 10).
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| Topological Polar Surface Area | 118.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (9S,10E,12S,13S,15S,16E)-9,12,13,15-tetrahydroxyoctadeca-10,16-dienoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C18H32O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | POZILVSYXIGOPV-CASBDKCRSA-N |
| Fcsp3 | 0.7222222222222222 |
| Logs | -2.796 |
| Rotatable Bond Count | 14.0 |
| Logd | 0.794 |
| Compound Name | (9S,10E,12S,13S,15S,16E)-9,12,13,15-tetrahydroxyoctadeca-10,16-dienoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -1.9335775999999996 |
| Inchi | InChI=1S/C18H32O6/c1-2-8-15(20)13-17(22)16(21)12-11-14(19)9-6-4-3-5-7-10-18(23)24/h2,8,11-12,14-17,19-22H,3-7,9-10,13H2,1H3,(H,23,24)/b8-2+,12-11+/t14-,15+,16-,17-/m0/s1 |
| Smiles | C/C=C/[C@H](C[C@@H]([C@H](/C=C/[C@H](CCCCCCCC(=O)O)O)O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chaenomeles Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Chaenomeles Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients