betanidin quinone (PAMDB120005)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB120005
Identification
Name: betanidin quinone
Description:Not Available
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:Not Available
Chemical Formula: C18H12N2O8
Average Molecular Weight: 384.301
Monoisotopic Molecular Weight: 387.08286
InChI Key: MCTHLMSFLMEBEK-AAEUAGOBSA-L
InChI:InChI=1S/C18H14N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13H,4-5H2,(H3,23,24,25,26,27,28)/p-2/t11-,13-/m0/s1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:C(C=C1(CC(NC(=C1)C(=O)[O-])C([O-])=O))=[N+]2(C(CC3(=CC(C(C=C23)=O)=O))C([O-])=O)
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as betalains. These are organic compounds belonging to the class of Betaxanthins or Betacyanins. This class also contains derivatives of betalamic acid, which is the precursor of betalains.
Kingdom Organic compounds
Super ClassAlkaloids and derivatives
Class Betalains
Sub ClassNot Available
Direct Parent Betalains
Alternative Parents
Substituents
  • Betalamic acid or derivatives
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • Indole or derivatives
  • Tricarboxylic acid or derivatives
  • Pyrrolidine carboxylic acid
  • Pyrrolidine carboxylic acid or derivatives
  • Tetrahydropyridine
  • Hydropyridine
  • Pyrrolidine
  • Vinylogous amide
  • Cyclic ketone
  • Amino acid or derivatives
  • Shiff base
  • Carboxylic acid salt
  • Ketone
  • Amino acid
  • Organoheterocyclic compound
  • Secondary amine
  • Carboxylic acid derivative
  • Azacycle
  • Carboxylic acid
  • Secondary aliphatic amine
  • Enamine
  • Organic salt
  • Organic oxygen compound
  • Organic oxide
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organopnictogen compound
  • Organic nitrogen compound
  • Amine
  • Organic anion
  • Aliphatic heteropolycyclic compound
Molecular Framework Aliphatic heteropolycyclic compounds
External Descriptors
  • an alkaloid (CPD-8890)
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
3D Conformer25246300 PubChem
Molecular Weight384.3 g/molPubChem
XLogP3-AA0.3 PubChem
Hydrogen Bond Donor Count1 PubChem
Hydrogen Bond Acceptor Count10 PubChem
Rotatable Bond Count3 PubChem
Exact Mass384.059 g/molPubChem
Monoisotopic Mass384.059 g/molPubChem
Topological Polar Surface Area167 A^2PubChem
Heavy Atom Count28 PubChem
Formal Charge-2 PubChem
Complexity955 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count2 PubChem
Undefined Atom Stereocenter Count0 PubChem
Defined Bond Stereocenter Count1 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
betanidin + Hydrogen peroxide → betanidin + betanidin quinone + Water
Pathways:
Spectra
Spectra: Not Available
References
References: Not Available
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
PUBCHEM25246300