Back to Compounds

Vulgaxanthin I (FDB001055)

Record Information
Version1.0
Creation date2010-04-08 22:04:49 UTC
Update date2020-02-24 19:10:19 UTC
Primary IDFDB001055
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameVulgaxanthin I
DescriptionVulgaxanthin I 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. Vulgaxanthin I has been detected, but not quantified in, a few different foods, such as common beets (Beta vulgaris), red beetroots (Beta vulgaris var. rubra), and root vegetables. This could make vulgaxanthin I a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Vulgaxanthin I.
CAS Number904-62-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.26 g/LALOGPS
logP-0.32ALOGPS
logP-3.8ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)1.64ChemAxon
pKa (Strongest Basic)8.59ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area179.38 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity80.92 m³·mol⁻¹ChemAxon
Polarizability32.17 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC14H17N3O7
IUPAC name(4Z)-4-[(2E)-2-[(3-carbamoyl-1-carboxypropyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid
InChI IdentifierInChI=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 KeyPDBJJFJKNSKTSW-SIABEIIVSA-N
Isomeric SMILESNC(=O)CCC(\N=C\C=C1\CC(NC(=C1)C(O)=O)C(O)=O)C(O)=O
Average Molecular Weight339.3007
Monoisotopic Molecular Weight339.106649913
Classification
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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentGlutamine 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 FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 49.56%; H 5.05%; N 12.38%; O 33.01%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSVulgaxanthin I, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-4391000000-160ab9813b834d724b20Spectrum
Predicted GC-MSVulgaxanthin I, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-006x-5006950000-4cd55fa0e1404b472fd4Spectrum
Predicted GC-MSVulgaxanthin I, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006x-0269000000-b8eed60da1578a9bfa112016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002f-0983000000-ffceec513cff636b3b1a2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-4970000000-0e84323f956f36b98ecd2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0269000000-225fc7be71b9979c5a9c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-2292000000-d763b8fcf0a60c1469ae2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9310000000-2ca3b2c487a16eebf15d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006x-0039000000-c03decb8c5b28ff902002021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004m-0291000000-20d54a510f00d18233f32021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udj-0930000000-d60a01afed97bc81fd552021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0079-0059000000-88883c72fbdd05a3a77f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002f-1190000000-148bf2ad66e247b742462021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0007-6790000000-cdc22f74af1b19d57b662021-09-24View Spectrum
NMRNot Available
ChemSpider ID4474640
ChEMBL IDNot Available
KEGG Compound IDC08568
Pubchem Compound ID22524619
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29840
CRC / DFC (Dictionary of Food Compounds) IDBQW74-V:BQW73-U
EAFUS IDNot Available
Dr. Duke IDVULGAXANTHIN-I
BIGG IDNot Available
KNApSAcK IDC00001607
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).