2,3-Dihydroxypropyl 12-hydroxy-9-octadecenoate
PubChem CID: 5928432
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| Compound Synonyms | Glyceryl monoricinoleate, 2,3-Dihydroxypropyl 12-hydroxy-9-octadecenoate, 141-08-2, GLYCERYL RICINOLEATE, Anemarsaponin-BIII, EINECS 205-455-0, 2,3-dihydroxypropyl (E)-12-hydroxyoctadec-9-enoate, HDIFHQMREAYYJW-FMIVXFBMSA-N, 9-Octadecenoic acid, 12-hydroxy-, monoester with 1,2,3-propanetriol |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 343.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3-dihydroxypropyl (E)-12-hydroxyoctadec-9-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C21H40O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HDIFHQMREAYYJW-FMIVXFBMSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -4.636 |
| Rotatable Bond Count | 19.0 |
| Logd | 3.724 |
| Compound Name | 2,3-Dihydroxypropyl 12-hydroxy-9-octadecenoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 372.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.288 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 372.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.8945851999999994 |
| Inchi | InChI=1S/C21H40O5/c1-2-3-4-11-14-19(23)15-12-9-7-5-6-8-10-13-16-21(25)26-18-20(24)17-22/h9,12,19-20,22-24H,2-8,10-11,13-18H2,1H3/b12-9+ |
| Smiles | CCCCCCC(C/C=C/CCCCCCCC(=O)OCC(CO)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ricinus Communis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Trichosanthes Rosthornii (Plant) Rel Props:Source_db:cmaup_ingredients