ContaminantDB: Vulgaxanthin I

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

Record Information

Version

1.0

Creation Date

2016-05-25 21:05:06 UTC

Update Date

2016-11-09 01:17:43 UTC

Accession Number

CHEM023477

Identification

Common Name

Vulgaxanthin I

Class

Small Molecule

Description

Vulgaxanthin I is found in common beet. Vulgaxanthin I is a yellow pigment from Beta species Vulgaxanthin I is a food colouran

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Vulgaxanthin-I	HMDB
(4Z)-4-[(2E)-2-{[1-carboxy-3-(C-hydroxycarbonimidoyl)propyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylate	Generator

Chemical Formula

C₁₄H₁₇N₃O₇

Average Molecular Mass

339.301 g/mol

Monoisotopic Mass

339.107 g/mol

CAS Registry Number

904-62-1

IUPAC Name

(4Z)-4-[(2E)-2-[(3-carbamoyl-1-carboxypropyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid

Traditional Name

(4Z)-4-[(2E)-2-[(3-carbamoyl-1-carboxypropyl)imino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid

SMILES

NC(=O)CCC(\N=C\C=C1\CC(NC(=C1)C(O)=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C14H17N3O7/c15-11(18)2-1-8(12(19)20)16-4-3-7-5-9(13(21)22)17-10(6-7)14(23)24/h3-5,8,10,17H,1-2,6H2,(H2,15,18)(H,19,20)(H,21,22)(H,23,24)/b7-3+,16-4+

InChI Key

PDBJJFJKNSKTSW-SIABEIIVSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glutamine and derivatives

Alternative Parents

Substituents

Glutamine or derivatives
Alpha-amino acid
Tricarboxylic acid or derivatives
Tetrahydropyridine
Fatty amide
Hydropyridine
Fatty acyl
Carboxamide group
Carboxylic acid salt
Primary carboxylic acid amide
Shiff base
Amino acid
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Aldimine
Carboxylic acid
Secondary aliphatic amine
Enamine
Primary aldimine
Secondary amine
Propargyl-type 1,3-dipolar organic compound
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic salt
Amine
Organic oxide
Carbonyl group
Organic zwitterion
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	0.26 g/L	ALOGPS
logP	-0.32	ALOGPS
logP	-3.8	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	1.64	ChemAxon
pKa (Strongest Basic)	8.59	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	179.38 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	80.92 m³·mol⁻¹	ChemAxon
Polarizability	32.17 Å³	ChemAxon
Number of Rings	1	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	splash10-0006-4391000000-160ab9813b834d724b20	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-006x-5006950000-4cd55fa0e1404b472fd4	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	splash10-006x-0269000000-b8eed60da1578a9bfa11	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002f-0983000000-ffceec513cff636b3b1a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-4970000000-0e84323f956f36b98ecd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0269000000-225fc7be71b9979c5a9c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-2292000000-d763b8fcf0a60c1469ae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9310000000-2ca3b2c487a16eebf15d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-006x-0039000000-c03decb8c5b28ff90200	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004m-0291000000-20d54a510f00d18233f3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udj-0930000000-d60a01afed97bc81fd55	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0079-0059000000-88883c72fbdd05a3a77f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002f-1190000000-148bf2ad66e247b74246	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0007-6790000000-cdc22f74af1b19d57b66	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

HMDB0029840

FooDB ID

FDB001055

Phenol Explorer ID

Not Available

KNApSAcK ID

C00001607

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

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.

Vulgaxanthin I (CHEM023477)

Structure for CHEM023477: Vulgaxanthin I