Glycerol trisinapate
PubChem CID: 5317745
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| Compound Synonyms | Glycerol trisinapate, Tri-O-sinapoylglycerol, CHEBI:168662, 2,3-bis[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy]propyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
|---|---|
| Topological Polar Surface Area | 195.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 51.0 |
| Description | Constituent of Raphanus sativus (radish). Glycerol trisinapate is found in root vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3-bis[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy]propyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C36H38O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FEUWBELGELLWPV-SRDSWEMOSA-N |
| Fcsp3 | 0.25 |
| Logs | -4.35 |
| Rotatable Bond Count | 20.0 |
| Logd | 3.612 |
| Synonyms | Glycerol trisinapate, Tri-O-sinapoylglycerol |
| Compound Name | Glycerol trisinapate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 710.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 710.221 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 710.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -6.324823470588236 |
| Inchi | InChI=1S/C36H38O15/c1-43-25-13-21(14-26(44-2)34(25)40)7-10-31(37)49-19-24(51-33(39)12-9-23-17-29(47-5)36(42)30(18-23)48-6)20-50-32(38)11-8-22-15-27(45-3)35(41)28(16-22)46-4/h7-18,24,40-42H,19-20H2,1-6H3/b10-7+,11-8+,12-9+ |
| Smiles | COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OCC(OC(=O)/C=C/C2=CC(=C(C(=C2)OC)O)OC)COC(=O)/C=C/C3=CC(=C(C(=C3)OC)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Raphanus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients