ContaminantDB: Sambucus nigra Degraded cyanogenic glycosides (2-Epimer)

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:08:53 UTC

Update Date

2016-11-09 01:18:52 UTC

Accession Number

CHEM029403

Identification

Common Name

Sambucus nigra Degraded cyanogenic glycosides (2-Epimer)

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Methyl 3-[(R)-cyano(phenyl)methoxy]-2-hydroxy-3-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)oxy]propanoic acid	Generator

Chemical Formula

C₁₆H₁₉NO₈

Average Molecular Mass

353.327 g/mol

Monoisotopic Mass

353.111 g/mol

CAS Registry Number

Not Available

IUPAC Name

methyl 3-[(R)-cyano(phenyl)methoxy]-2-hydroxy-3-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)oxy]propanoate

Traditional Name

methyl 3-[(R)-cyano(phenyl)methoxy]-2-hydroxy-3-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)oxy]propanoate

SMILES

[H]C(CO)(OC([H])(O[C@@]([H])(C#N)C1=CC=CC=C1)C([H])(O)C(=O)OC)C(=O)OC

InChI Identifier

InChI=1S/C16H19NO8/c1-22-14(20)12(9-18)25-16(13(19)15(21)23-2)24-11(8-17)10-6-4-3-5-7-10/h3-7,11-13,16,18-19H,9H2,1-2H3/t11-,12?,13?,16?/m0/s1

InChI Key

BQIOAYLGMWMRRP-KWDKGFIESA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Sugar acids and derivatives

Alternative Parents

Substituents

Beta-hydroxy acid
Glyceric_acid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Hydroxy acid
Monosaccharide
Methyl ester
Carboxylic acid ester
Secondary alcohol
Acetal
Carboxylic acid derivative
Carbonitrile
Nitrile
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organopnictogen compound
Primary alcohol
Organonitrogen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	1 g/L	ALOGPS
logP	0.51	ALOGPS
logP	0.17	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	10.98	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	135.31 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	82 m³·mol⁻¹	ChemAxon
Polarizability	33.57 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ff0-1912000000-0b8c168ef1e5b529b7f0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fsi-1900000000-c84150550edd5fe663f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pw9-5900000000-58dd969fa11453fc10cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ue9-4945000000-c70f85b40c7b1e33c205	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-4911000000-08a562c914aeba0c7836	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a7r-9800000000-e8954c929c34b29e368c	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

Not Available

FooDB ID

Not Available

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

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Sambucus nigra Degraded cyanogenic glycosides (2-Epimer) (CHEM029403)

Structure for CHEM029403: Sambucus nigra Degraded cyanogenic glycosides (2-Epimer)