2,3-dihydroxypropyl (E)-8,11,12-trihydroxyoctadec-9-enoate
PubChem CID: 76323372
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| Compound Synonyms | CHEMBL2271640 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 400.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3-dihydroxypropyl (E)-8,11,12-trihydroxyoctadec-9-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Is Pains | False |
| Molecular Formula | C21H40O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CCCZMBNHXALALI-BUHFOSPRSA-N |
| Fcsp3 | 0.8571428571428571 |
| Rotatable Bond Count | 19.0 |
| Compound Name | 2,3-dihydroxypropyl (E)-8,11,12-trihydroxyoctadec-9-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 404.277 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 404.277 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.4612728 |
| Inchi | InChI=1S/C21H40O7/c1-2-3-4-8-11-19(25)20(26)14-13-17(23)10-7-5-6-9-12-21(27)28-16-18(24)15-22/h13-14,17-20,22-26H,2-12,15-16H2,1H3/b14-13+ |
| Smiles | CCCCCCC(C(/C=C/C(CCCCCCC(=O)OCC(CO)O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Fistulosum (Plant) Rel Props:Source_db:cmaup_ingredients