(9S,10E,12S,13S,14E)-9,12,13-trihydroxy-16-oxooctadeca-10,14-dienoic acid
PubChem CID: 102339346
Connections displayed (default: 10).
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| Topological Polar Surface Area | 115.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 416.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (9S,10E,12S,13S,14E)-9,12,13-trihydroxy-16-oxooctadeca-10,14-dienoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C18H30O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RWRZWXXOIGHLQX-RHCFWTIKSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.452 |
| Rotatable Bond Count | 14.0 |
| Logd | -0.119 |
| Compound Name | (9S,10E,12S,13S,14E)-9,12,13-trihydroxy-16-oxooctadeca-10,14-dienoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 342.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 342.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -1.8139783999999999 |
| Inchi | InChI=1S/C18H30O6/c1-2-14(19)10-12-16(21)17(22)13-11-15(20)8-6-4-3-5-7-9-18(23)24/h10-13,15-17,20-22H,2-9H2,1H3,(H,23,24)/b12-10+,13-11+/t15-,16-,17-/m0/s1 |
| Smiles | CCC(=O)/C=C/[C@@H]([C@H](/C=C/[C@H](CCCCCCCC(=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