ContaminantDB: (R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 02:10:40 UTC

Update Date

2016-11-09 01:19:08 UTC

Accession Number

CHEM030801

Identification

Common Name

(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside

Class

Small Molecule

Description

(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside is found in cereals and cereal products. (R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside is isolated from sweet corn (Zea mays).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
8-Methoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline	HMDB

Chemical Formula

C₁₆H₂₁NO₁₀

Average Molecular Mass

387.339 g/mol

Monoisotopic Mass

387.117 g/mol

CAS Registry Number

40246-09-1

IUPAC Name

7,8-dimethoxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1,4-benzoxazin-3-one

Traditional Name

7,8-dimethoxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydro-1,4-benzoxazin-3-one

SMILES

COC1=CC=C2NC(=O)C(OC3OC(CO)C(O)C(O)C3O)OC2=C1OC

InChI Identifier

InChI=1S/C16H21NO10/c1-23-7-4-3-6-12(13(7)24-2)26-16(14(22)17-6)27-15-11(21)10(20)9(19)8(5-18)25-15/h3-4,8-11,15-16,18-21H,5H2,1-2H3,(H,17,22)

InChI Key

VKCKUXJIUMKEJF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
O-glycosyl compound
Benzoxazine
Anisole
Alkyl aryl ether
Monosaccharide
Oxane
Benzenoid
Cyclic carboximidic acid
Secondary alcohol
Acetal
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Polyol
Propargyl-type 1,3-dipolar organic compound
Organopnictogen compound
Organonitrogen compound
Hydrocarbon derivative
Alcohol
Primary alcohol
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	18.9 g/L	ALOGPS
logP	-0.93	ALOGPS
logP	-1.6	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	10.85	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	156.17 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	87.36 m³·mol⁻¹	ChemAxon
Polarizability	36.8 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-9537000000-fe40b0232ac74f3ca872	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive	splash10-03di-1221129000-7dfc70c56afeba5423d5	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0495000000-78e5fcaa6a6cfa3fa894	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01t9-1692000000-7e135733074873ff7267	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dm-5890000000-66372905a823eb391107	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-009l-1966000000-5bc97e5d3bb865542022	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0600-3695000000-f95edd9c4ca28517dfb3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9700000000-b633586ab7ea13384405	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a70-0093000000-9f326130e0433910952a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0290000000-38dce74c6e4fdd44381a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00or-2691000000-5cd7b5cad965be3e734b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0079-0197000000-257e0f322bfb26e4f606	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ap3-2797000000-381fa07df91b71c79be1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-2920000000-cebcb737e7083afa1506	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0037262

FooDB ID

FDB016279

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

168075

PubChem Compound ID

77195087

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside (CHEM030801)

Structure for CHEM030801: (R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside