2-hydroxy-1,4-benzoxazine-3(2H)-one glucoside
precursor
Showing entry for 2-hydroxy-1,4-benzoxazine-3(2H)-one glucoside
Identification
- PhytoHub ID
- PHUB002294
- Name
- 2-hydroxy-1,4-benzoxazine-3(2H)-one glucoside
- Systematic Name
- 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one
- Synonyms
- Blepharin
- HBOA glucoside
- HBOA-Glc
- CAS Number
- 27625-86-1
- Average Mass
- 327.289
- Monoisotopic Mass
- 327.095416511
- Chemical Formula
- C14H17NO8
- IUPAC Name
- 2-[(3-hydroxy-2H-1,4-benzoxazin-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
- InChI Key
- PYQSUTLVBSTCSK-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C14H17NO8/c16-5-8-9(17)10(18)11(19)13(22-8)23-14-12(20)15-6-3-1-2-4-7(6)21-14/h1-4,8-11,13-14,16-19H,5H2,(H,15,20)
- SMILES
OCC1OC(OC2OC3=CC=CC=C3N=C2O)C(O)C(O)C1O
- Structure
Structure for 2-hydroxy-1,4-benzoxazine-3(2H)-one glucoside
Calculated Properties
- Solubility (ALOGPS)
- 1.49e+01 g/l
- LogS (ALOGPS)
- -1.34
- LogP (ALOGPS)
- -1.41
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 3
- Polar Surface Area
- 141.20000000000002
- Refractivity
- 75.1919
- Polarizability
- 30.914399898572363
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -1.9806946409408095
- pKa (strongest acidic)
- 1.1698640095173665
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Miscellaneous N-containing compounds
- Sub-class
- Not Available
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| LC-MS/MS | LC-ESI-QTOF | Negative | low | View Spectrum | (107.04169,0.03503504);(108.04532,0.27827828);(109.04791,0.02402402);(118.02581,0.02402402);(120.04157,0.02402402);(136.03822,0.05505506);(136.04469,0.03403403);(137.03711,0.02602603);(161.68481,0.03503504);(164.036,1.0);(165.03741,0.06706707);(326.08798,0.27927928) | |
| LC-MS/MS | LC-ESI-QTOF | Negative | low | View Spectrum | (107.04169,0.0351145);(108.04532,0.2778626);(109.04791,0.02442748);(118.02581,0.02442748);(120.04157,0.02442748);(136.03822,0.05496183);(136.04469,0.03358779);(137.03711,0.0259542);(161.68481,0.0351145);(164.036,1.0);(165.03741,0.06717557);(326.08798,0.27938931) | |
| LC-MS/MS | LC-ESI-QTOF | Negative | low | View Spectrum | (107.042,0.035);(108.045,0.278);(109.048,0.024);(118.026,0.024);(120.042,0.024);(136.038,0.055);(136.045,0.034);(137.037,0.026);(161.685,0.035);(164.036,1.0);(165.037,0.067);(326.088,0.279) |
Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available