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Showing Compound Portulacaxanthin II (FDB028912)

Record Information
Version1.0
Creation date2011-09-21 01:47:11 UTC
Update date2019-11-26 03:21:29 UTC
Primary IDFDB028912
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePortulacaxanthin II
DescriptionPortulacaxanthin II is involved in betaxanthin biosynthesis (via dopaxanthin) pathway. This pathway demonstrates the formation of betaxanthins such as portulacaxanthin II and dopaxanthin by means of non-enzymatic condensation from the amino acids L-tyrosine and L-DOPA, respectively. Tyrosinases have been described as capable to use those betaxanthins [ GandiaHerr05a ] as substrates for further metabolization. [HMDB]. Portulacaxanthin II is found in many foods, some of which are pineappple sage, peppermint, japanese pumpkin, and medlar.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.079 g/LALOGPS
logP1.75ALOGPS
logP-0.22ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)1.63ChemAxon
pKa (Strongest Basic)8.39ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area156.52 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity94.91 m³·mol⁻¹ChemAxon
Polarizability35.74 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC18H18N2O7
IUPAC name(4E)-4-[(2E)-2-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid
InChI IdentifierInChI=1S/C18H18N2O7/c21-12-3-1-10(2-4-12)7-13(16(22)23)19-6-5-11-8-14(17(24)25)20-15(9-11)18(26)27/h1-6,8,13,15,20-21H,7,9H2,(H,22,23)(H,24,25)(H,26,27)/b11-5-,19-6+
InChI KeyMBFJCQLVRQZZOV-KRDOMJLVSA-N
Isomeric SMILESOC(=O)C(CC1=CC=C(O)C=C1)\N=C\C=C1/CC(NC(=C1)C(O)=O)C(O)=O
Average Molecular Weight374.3447
Monoisotopic Molecular Weight374.11140094
Classification
Description Belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine 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 ParentTyrosine and derivatives
Alternative Parents
Substituents
  • Tyrosine or derivatives
  • Phenylalanine or derivatives
  • 3-phenylpropanoic-acid
  • Alpha-amino acid
  • Amphetamine or derivatives
  • Tricarboxylic acid or derivatives
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Tetrahydropyridine
  • Monocyclic benzene moiety
  • Hydropyridine
  • Benzenoid
  • Amino acid
  • Shiff base
  • Aldimine
  • Carboxylic acid
  • Secondary aliphatic amine
  • Enamine
  • Azacycle
  • Secondary amine
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic oxide
  • Organic oxygen compound
  • Imine
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSPortulacaxanthin II, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-2935000000-63da66d3c21c5ad9bee6Spectrum
Predicted GC-MSPortulacaxanthin II, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-7622189000-c172f7a7c11e7495a482Spectrum
Predicted GC-MSPortulacaxanthin II, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-0209000000-fc4975e1e299f159766b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kc6-0924000000-889c66a4b1c0d13090e72017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-3900000000-96b8325f01750e55a3c52017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0019000000-f17fcecdea5740aa6a012017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0c30-0369000000-dd49d12eb56ce17055562017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00si-5910000000-cfc203bb338c72db28e22017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0009000000-86324c4b89f5c5f942c92021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01u0-0479000000-e868d4ee5a1d67f5fbb42021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0mjj-1941000000-8ea5a0b1178896c8d1a32021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00c0-0039000000-ecc3d799b126db5137832021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00c0-0159000000-c5f05401670636b6f2fb2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006x-7391000000-d93e54266a51bb0129d02021-09-24View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID25200414
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB12281
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
Processing...
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