ContaminantDB: N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin

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

Record Information

Version

1.0

Creation Date

2016-05-26 04:34:00 UTC

Update Date

2016-11-09 01:21:02 UTC

Accession Number

CHEM033971

Identification

Common Name

N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin

Class

Small Molecule

Description

N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin is found in onion-family vegetables. N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin is isolated from garlic (Allium sativum).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(Prop-2-ene-1-sulfinyl)-2-{[(2,3,4,5-tetrahydroxyoxan-2-yl)methyl]amino}propanoate	HMDB
3-(Prop-2-ene-1-sulphinyl)-2-{[(2,3,4,5-tetrahydroxyoxan-2-yl)methyl]amino}propanoate	HMDB
3-(Prop-2-ene-1-sulphinyl)-2-{[(2,3,4,5-tetrahydroxyoxan-2-yl)methyl]amino}propanoic acid	HMDB

Chemical Formula

C₁₂H₂₁NO₈S

Average Molecular Mass

339.362 g/mol

Monoisotopic Mass

339.099 g/mol

CAS Registry Number

149340-22-7

IUPAC Name

3-(prop-2-ene-1-sulfinyl)-2-{[(2,3,4,5-tetrahydroxyoxan-2-yl)methyl]amino}propanoic acid

Traditional Name

3-(prop-2-ene-1-sulfinyl)-2-{[(2,3,4,5-tetrahydroxyoxan-2-yl)methyl]amino}propanoic acid

SMILES

OC1COC(O)(CNC(CS(=O)CC=C)C(O)=O)C(O)C1O

InChI Identifier

InChI=1S/C12H21NO8S/c1-2-3-22(20)5-7(11(17)18)13-6-12(19)10(16)9(15)8(14)4-21-12/h2,7-10,13-16,19H,1,3-6H2,(H,17,18)

InChI Key

HXMZQSGMNGTGGB-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Monosaccharide
Oxane
Hemiacetal
Allyl sulfur compound
Amino acid
Secondary alcohol
Sulfoxide
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Polyol
Secondary amine
Oxacycle
Sulfinyl compound
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Organosulfur compound
Organic oxide
Amine
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	45.7 g/L	ALOGPS
logP	-2	ALOGPS
logP	-5.8	ChemAxon
logS	-0.87	ALOGPS
pKa (Strongest Acidic)	1.29	ChemAxon
pKa (Strongest Basic)	7.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.55 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	76.6 m³·mol⁻¹	ChemAxon
Polarizability	32.08 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	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	splash10-006x-9554000000-89ffad54458a96a069eb	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive	splash10-03dl-9500047000-f28f2bbbf2ff0b418d50	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-03di-1594000000-3798f516d7b8798a9b52	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-03di-1594000000-6cb825ec74e77e2bb6c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-006x-2729000000-5d4cdb393576ca7080e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9765000000-34cd9ee185d16d98e6e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f6x-7900000000-324694e0bd62cf188578	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00du-9112000000-e50d1945d81b7fcf316a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05g1-9151000000-8f07ec0b3bceea6cd054	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-80c0d1a0f85d66cd902d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ukc-0029000000-e0218b37649f324d4700	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f7o-3974000000-f10a2fc3f440d67c46e3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-5920000000-2af6aa4e94fe5bb0b5a2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0019-1093000000-57741baf9abf2382272b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f89-2290000000-182a754c09549ac1eb61	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000b-9000000000-d7cf10fd016f27fdfd73	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
1D NMR	13C 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

HMDB0040829

FooDB ID

FDB020650

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

75052012

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.

N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin (CHEM033971)

Structure for CHEM033971: N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin