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Showing Compound Proline-betaxanthin (FDB097344)

Record Information
Version1.0
Creation date2020-04-02 17:50:47 UTC
Update date2020-04-02 17:50:48 UTC
Primary IDFDB097344
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameProline-betaxanthin
Description(2S)-2-carboxy-1-{2-[(2S)-2-carboxy-6-carboxylato-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-1λ⁵-pyrrolidin-1-ylium belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on (2S)-2-carboxy-1-{2-[(2S)-2-carboxy-6-carboxylato-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-1λ⁵-pyrrolidin-1-ylium.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP0ALOGPS
logP-4.1ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)2.12ChemAxon
pKa (Strongest Basic)0.082ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area129.77 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity98.05 m³·mol⁻¹ChemAxon
Polarizability29.73 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC59H102O6
IUPAC name(2S)-2-carboxy-1-{2-[(2S)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-1lambda5-pyrrolidin-1-ylium
InChI IdentifierInChI=1S/C59H102O6/c1-4-7-10-13-16-19-22-24-26-28-29-31-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-33-30-27-25-23-20-17-14-11-8-5-2/h8,11,15,17-18,20,25,27,33,35,41,44,56H,4-7,9-10,12-14,16,19,21-24,26,28-32,34,36-40,42-43,45-55H2,1-3H3/b11-8-,18-15-,20-17-,27-25-,35-33-,44-41-/t56-/m0/s1
InChI KeyWYXOGHYUVBJXHY-RCYNUGSISA-N
Isomeric SMILES[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
Average Molecular Weight907.459
Monoisotopic Molecular Weight906.767641004
Classification
Description Belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline 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 ParentProline and derivatives
Alternative Parents
Substituents
  • Proline or derivatives
  • Alpha-amino acid
  • L-alpha-amino acid
  • Tricarboxylic acid or derivatives
  • Pyrrolidine carboxylic acid
  • Pyrrolidine carboxylic acid or derivatives
  • Tetrahydropyridine
  • Hydropyridine
  • Pyrrolidine
  • Amino acid
  • Carboxylic acid salt
  • Shiff base
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboxylic acid
  • Secondary aliphatic amine
  • Enamine
  • Secondary amine
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Organic zwitterion
  • Organic salt
  • Carbonyl group
  • Amine
  • Organic nitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0009000000-9feac245c349b86acfbe2017-06-28View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pb9-2149000000-f009e6e3d83207c817e52017-06-28View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-9520000000-6fe77bacdc1a667882d22017-06-28View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0009000000-15475f2f29d9e72bd37a2017-06-28View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-3519000000-b7a59996da8ff927fe2f2017-06-28View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-b27a56182a0b0077d1c12017-06-28View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
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
Milk (Cow)0.25000 - 85.00000 uM26.413 uM30994344
Prickly pearExpected but not quantifiedNot AvailablePHYTOHUB
Swiss chardExpected but not quantifiedNot AvailablePHYTOHUB
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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