9R,12R,13R-trihydroxy-10E-octadecenoic acid
PubChem CID: 9923590
Connections displayed (default: 10).
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| Compound Synonyms | 9R,12R,13R-10E-TriHOME, 9R,12R,13R-trihydroxy-10E-octadecenoic acid, 9R,12R,13R-trihydroxyoctadec-10E-enoic acid |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 317.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (E,9R,12R,13R)-9,12,13-trihydroxyoctadec-10-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C18H34O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MDIUMSLCYIJBQC-AUXPREMHSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -3.514 |
| Rotatable Bond Count | 15.0 |
| Logd | 1.296 |
| Compound Name | 9R,12R,13R-trihydroxy-10E-octadecenoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 330.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.8833829999999994 |
| Inchi | InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+/t15-,16-,17-/m1/s1 |
| Smiles | CCCCC[C@H]([C@@H](/C=C/[C@@H](CCCCCCCC(=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 - 2. Outgoing r'ship
FOUND_INto/from Chaenomeles Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pinellia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients