5-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one beta-D-glucopyranoside
PubChem CID: 157010030
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| Compound Synonyms | 5-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one beta-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 147.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | KBVVPFFIPFKXPL-BOBQXRSHSA-N |
| Rotatable Bond Count | 4.0 |
| Synonyms | 2-(5-CHLORO-2-HYDROXY-7-METHOXY-(2H)-1,4-BENZOXAZIN-3-(4H)-ONE-BETA-D-GLUCOPYRANOSIDE |
| Heavy Atom Count | 26.0 |
| Compound Name | 5-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one beta-D-glucopyranoside |
| Description | 5-chloro-2-hydroxy-7-methoxy-2h-1,4-benzoxazin-3(4h)-one beta-d-glucopyranoside is soluble (in water) and a very weakly acidic compound (based on its pKa). 5-chloro-2-hydroxy-7-methoxy-2h-1,4-benzoxazin-3(4h)-one beta-d-glucopyranoside can be found in corn, which makes 5-chloro-2-hydroxy-7-methoxy-2h-1,4-benzoxazin-3(4h)-one beta-d-glucopyranoside a potential biomarker for the consumption of this food product. |
| Exact Mass | 391.067 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 391.067 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 512.0 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 391.76 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5-chloro-7-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C15H18ClNO9/c1-23-5-2-6(16)9-7(3-5)24-15(13(22)17-9)26-14-12(21)11(20)10(19)8(4-18)25-14/h2-3,8,10-12,14-15,18-21H,4H2,1H3,(H,17,22)/t8-,10-,11+,12-,14+,15?/m1/s1 |
| Smiles | COC1=CC2=C(C(=C1)Cl)NC(=O)C(O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Xlogp | -0.7 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C15H18ClNO9 |
- 1. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all