(E)-1-O-Cinnamoyl-beta-D-glucose
PubChem CID: 5797730
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| Compound Synonyms | (E)-1-O-Cinnamoyl-beta-D-glucose, CHEBI:167947, [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 22.0 |
| Description | 1-o-e-cinnamoylglucose is a member of the class of compounds known as O-cinnamoyl glycosides. O-cinnamoyl glycosides are o-glycoside derivatives of cinnamic acid. Cinnamic acid is an aromatic compound containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid. 1-o-e-cinnamoylglucose is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 1-o-e-cinnamoylglucose can be found in fruits, which makes 1-o-e-cinnamoylglucose a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 391.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Is Pains | False |
| Molecular Formula | C15H18O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CJGRGYBLAHPYOM-VOTSOKGWSA-N |
| Fcsp3 | 0.4 |
| Rotatable Bond Count | 5.0 |
| Synonyms | 1-O-Cinnamoylglucose |
| Compound Name | (E)-1-O-Cinnamoyl-beta-D-glucose |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 310.105 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 310.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 310.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.679790581818182 |
| Inchi | InChI=1S/C15H18O7/c16-8-10-12(18)13(19)14(20)15(21-10)22-11(17)7-6-9-4-2-1-3-5-9/h1-7,10,12-16,18-20H,8H2/b7-6+ |
| Smiles | C1=CC=C(C=C1)/C=C/C(=O)OC2C(C(C(C(O2)CO)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients