Feruloyl Glucose
PubChem CID: 22842356
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| Compound Synonyms | feruloyl glucose, (E,5R,6S,7R,8R)-5,6,7,8,9-pentahydroxy-1-(4-hydroxy-3-methoxyphenyl)non-1-ene-3,4-dione, feruloylglucose, CHEBI:176353, DTXSID801341736, 3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid |
|---|---|
| Topological Polar Surface Area | 165.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 478.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (E,5R,6S,7R,8R)-5,6,7,8,9-pentahydroxy-1-(4-hydroxy-3-methoxyphenyl)non-1-ene-3,4-dione |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -1.9 |
| Is Pains | True |
| Molecular Formula | C16H20O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FWHJRKHBZLMKQW-DZLOKQDQSA-N |
| Fcsp3 | 0.375 |
| Rotatable Bond Count | 9.0 |
| Compound Name | Feruloyl Glucose |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 356.111 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 356.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 356.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.46102739999999987 |
| Inchi | InChI=1S/C16H20O9/c1-25-12-6-8(2-4-9(12)18)3-5-10(19)13(21)15(23)16(24)14(22)11(20)7-17/h2-6,11,14-18,20,22-24H,7H2,1H3/b5-3+/t11-,14-,15+,16+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)C(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Malus Domestica (Plant) Rel Props:Source_db:cmaup_ingredients