ContaminantDB: 1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate

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

Record Information

Version

1.0

Creation Date

2016-05-26 02:21:36 UTC

Update Date

2016-11-09 01:19:11 UTC

Accession Number

CHEM031056

Identification

Common Name

1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate

Class

Small Molecule

Description

1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate is found in cereals and cereal products. Trace metabolite of corn.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(2-Hydroxyphenylamino)-1-deoxy-b-D-gentiobioside 1,2-carbamate	Generator
1-(2-Hydroxyphenylamino)-1-deoxy-b-D-gentiobioside 1,2-carbamic acid	Generator
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamic acid	Generator
1-(2-Hydroxyphenylamino)-1-deoxy-β-D-gentiobioside 1,2-carbamate	Generator
1-(2-Hydroxyphenylamino)-1-deoxy-β-D-gentiobioside 1,2-carbamic acid	Generator

Chemical Formula

C₁₉H₂₅NO₁₂

Average Molecular Mass

459.401 g/mol

Monoisotopic Mass

459.138 g/mol

CAS Registry Number

396714-64-0

IUPAC Name

6,7-dihydroxy-3-(2-hydroxyphenyl)-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-hexahydro-2H-pyrano[2,3-d][1,3]oxazol-2-one

Traditional Name

6,7-dihydroxy-3-(2-hydroxyphenyl)-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-2-one

SMILES

OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C19H25NO12/c21-5-9-11(23)13(25)15(27)18(31-9)29-6-10-12(24)14(26)16-17(30-10)20(19(28)32-16)7-3-1-2-4-8(7)22/h1-4,9-18,21-27H,5-6H2

InChI Key

UQUJYJFBLXCVJV-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

Disaccharide
O-glycosyl compound
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Oxane
Oxazolidinone
Benzenoid
Oxazolidine
Carbamic acid ester
Carbonic acid derivative
Secondary alcohol
Acetal
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alcohol
Organic nitrogen compound
Primary alcohol
Carbonyl group
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	47.1 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-2.3	ChemAxon
logS	-0.99	ALOGPS
pKa (Strongest Acidic)	8.41	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	198.84 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	99.46 m³·mol⁻¹	ChemAxon
Polarizability	42.64 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	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	splash10-002f-4965700000-59bfd34785c674a1ebcd	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-0ik9-3274129000-a13414cbbadf73631804	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	splash10-03dl-0120900000-5f238bab0eebc17c6f6b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000t-3490200000-df911eb71fca85aa3b27	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9841000000-55de65af5f1b2a074dc9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0bt9-1621900000-cc0720d85a6d97fe2f96	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0bvi-1940100000-23e38d926de1487f10bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-057l-8910000000-d281d3778ba8e657060c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dj-0060900000-f3414d4d3beba04e0d6b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-1391200000-e3fe3b7f314e5ea02e18	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052b-5934100000-ce69b3992fc8bb6fbf93	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000900000-4f523b48ca9b263f233e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-3936600000-2a2eb71738507b1e1d60	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002f-5940000000-00cddae840c9c314a623	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

HMDB0037551

FooDB ID

FDB016633

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

20056966

ChEBI ID

168348

PubChem Compound ID

22297200

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.

1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate (CHEM031056)

Structure for CHEM031056: 1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate