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Showing Compound Cinnavalininate (FDB023302)

Record Information
Version1.0
Creation date2011-09-21 00:27:45 UTC
Update date2015-07-21 06:57:38 UTC
Primary IDFDB023302
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCinnavalininate
DescriptionCinnavalininate, also known as cinnabarinic acid or cinnabarinate, belongs to the class of organic compounds known as phenoxazines. These are polycyclic aromatic compounds containing a phenoxazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a 1,4-oxazine ring. Cinnavalininate exists in all living organisms, ranging from bacteria to humans. Cinnavalininate has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make cinnavalininate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cinnavalininate.
CAS Number606-59-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.15 g/LALOGPS
logP0.7ALOGPS
logP0.44ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)2.37ChemAxon
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area139.28 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity76.9 m³·mol⁻¹ChemAxon
Polarizability27.38 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC14H8N2O6
IUPAC name2-amino-3-oxo-3H-phenoxazine-1,9-dicarboxylic acid
InChI IdentifierInChI=1S/C14H8N2O6/c15-10-6(17)4-8-12(9(10)14(20)21)16-11-5(13(18)19)2-1-3-7(11)22-8/h1-4H,15H2,(H,18,19)(H,20,21)
InChI KeyFSBKJYLVDRVPTK-UHFFFAOYSA-N
Isomeric SMILESNC1=C(C(O)=O)C2=NC3=C(C=CC=C3OC2=CC1=O)C(O)=O
Average Molecular Weight300.2231
Monoisotopic Molecular Weight300.038235998
Classification
Description Belongs to the class of organic compounds known as phenoxazines. These are polycyclic aromatic compounds containing a phenoxazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a 1,4-oxazine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzoxazines
Sub ClassPhenoxazines
Direct ParentPhenoxazines
Alternative Parents
Substituents
  • Phenoxazine
  • Dicarboxylic acid or derivatives
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous amide
  • Cyclic ketone
  • Amino acid
  • Amino acid or derivatives
  • Carboxylic acid derivative
  • Carboxylic acid
  • Oxacycle
  • Azacycle
  • Primary amine
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSCinnavalininate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0kal-1090000000-a9b3f04e0154e56a34acSpectrum
Predicted GC-MSCinnavalininate, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05fr-7019200000-9d027bf9474c784d794fSpectrum
Predicted GC-MSCinnavalininate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCinnavalininate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0093000000-6eec5362c826437aa9f82015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a59-0090000000-ea4d6ec354a7ad615bcd2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5i-2090000000-a1cd4541b5bfb101f2312015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-7b8418c9fe543cb0ddfc2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bt9-0090000000-3aa6f5b7cbca4210c35f2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bt9-0390000000-10af92579df64b8720cb2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-fb1be335f42676557e202021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bti-0090000000-54b079267e6329486c072021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03fr-0190000000-40328130c8a319d1d9802021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-24fd7e79c1bc515afade2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0159-0090000000-dadf0f0bb8448267e0582021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0090000000-362869951e6e3adac9c62021-09-23View Spectrum
NMRNot Available
ChemSpider ID102864
ChEMBL IDCHEMBL2322655
KEGG Compound IDC05640
Pubchem Compound ID114918
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB04078
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
Pathways
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference