Showing Compound Sambucus nigra Degraded cyanogenic glycosides (2-Epimer) (FDB014190)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:08 UTC

Update date

2019-11-26 03:09:38 UTC

Primary ID

FDB014190

Secondary Accession Numbers

FDB014189
FDB014191

Chemical Information

FooDB Name

Sambucus nigra Degraded cyanogenic glycosides (2-Epimer)

Description

Sambucus nigra Degraded cyanogenic glycosides (2'-Epimer) 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. Sambucus nigra Degraded cyanogenic glycosides (2'-Epimer) has been detected, but not quantified in, fruits. This could make sambucus nigra degraded cyanogenic glycosides (2'-epimer) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Sambucus nigra Degraded cyanogenic glycosides (2'-Epimer).

CAS Number

Not Available

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Synonym	Source
Methyl 3-[(S)-cyano(phenyl)methoxy]-2-hydroxy-3-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)oxy]propanoic acid	HMDB
Sambucus nigra degraded cyanogenic glycosides	HMDB
Sambucus nigra Degraded cyanogenic glycosides (2-Epimer)	manual

Showing 1 to 3 of 3 entries

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	33.61 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C16H19NO8

IUPAC name

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

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?/m1/s1

InChI Key

BQIOAYLGMWMRRP-MPXNVAGNSA-N

Isomeric SMILES

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

Average Molecular Weight

353.324

Monoisotopic Molecular Weight

353.111066589

Classification

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

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 54.39%; H 5.42%; N 3.96%; O 36.23%	DFC
Melting Point	Not Available
Optical Rotation	[a]D -21 (c, 0.3 in CHCl3)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Sambucus nigra Degraded cyanogenic glycosides, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-014i-3943000000-3342dd349fabde61dc13	Spectrum
Predicted GC-MS	Sambucus nigra Degraded cyanogenic glycosides, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-014i-3901400000-3178af70572123645000	Spectrum
Predicted GC-MS	Sambucus nigra Degraded cyanogenic glycosides, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Sambucus nigra Degraded cyanogenic glycosides, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ff0-1912000000-0b8c168ef1e5b529b7f0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fsi-1900000000-c84150550edd5fe663f4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pw9-5900000000-58dd969fa11453fc10cc	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ue9-4945000000-c70f85b40c7b1e33c205	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-4911000000-08a562c914aeba0c7836	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a7r-9800000000-e8954c929c34b29e368c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900000000-de150ba28965ef39aa7a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-1910000000-06939fab88bd32147844	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-7900000000-1d70f85f51723075d1b4	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-2940000000-f2602c86cddcde8c2b0d	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00lr-3900000000-48cce8d51ea41cf6a192	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-2900000000-8597eefefd4cc3595a42	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

JOO32-P:JOO81-D

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Sambucus nigra Degraded cyanogenic glycosides (2-Epimer) (FDB014190)

Structure for FDB014190 (Sambucus nigra Degraded cyanogenic glycosides (2-Epimer))