2,3-Dihydroxypropyl 3,4,5-trihydroxybenzoate
PubChem CID: 5317465
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| Compound Synonyms | 1-o-galloylglycerol, 2,3-dihydroxypropyl 3,4,5-trihydroxybenzoate, 87087-60-3, glycerol gallate, SCHEMBL1392652, CHEBI:168599, DTXSID901239764, 59634-75-2, (+)-2,3-Dihydroxypropyl 3,4,5-trihydroxybenzoate |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 17.0 |
| Description | Isolated from commercial rhubarb. 1-O-Galloylglycerol is found in green vegetables and garden rhubarb. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 245.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3-dihydroxypropyl 3,4,5-trihydroxybenzoate |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Xlogp | -0.4 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Molecular Formula | C10H12O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PDEQYQCQYAQJPN-UHFFFAOYSA-N |
| Fcsp3 | 0.3 |
| Logs | -1.097 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Logd | -0.186 |
| Synonyms | 2,3-Dihydroxypropyl 3,4,5-trihydroxybenzoic acid |
| Compound Name | 2,3-Dihydroxypropyl 3,4,5-trihydroxybenzoate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 244.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 244.058 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 244.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Esol | -1.052110270588235 |
| Inchi | InChI=1S/C10H12O7/c11-3-6(12)4-17-10(16)5-1-7(13)9(15)8(14)2-5/h1-2,6,11-15H,3-4H2 |
| Smiles | C1=C(C=C(C(=C1O)O)O)C(=O)OCC(CO)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Galloyl esters |
- 1. Outgoing r'ship
FOUND_INto/from Phyllanthus Emblica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rheum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Rheum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Terminalia Chebula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all