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Human Metabolome Database Version 3.5

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Showing metabocard for Cinnavalininate (HMDB04078)

Record Information
Version 3.5
Creation Date 2006-08-13 04:24:21 -0600
Update Date 2013-02-08 17:12:59 -0700
HMDB ID HMDB04078
Secondary Accession Numbers None
Metabolite Identification
Common Name Cinnavalininate
Description Cinnavalininate is an intermediate in the tryptophan metabolic pathway [Kegg: C05640]. It is generated from 3-hydroxyanthranilate via the enzyme catalase (EC:1.11.1.6).
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
  1. 2-Amino-3-oxo-3H-phenoxazin-1,9-dicarboxylic acid
  2. 2-Amino-3H-phenoxazin-one-1,9-dicarboxylic acid
  3. Cinnabarinic acid
  4. Cinnavalininic acid
Chemical Formula C14H8N2O6
Average Molecular Weight 300.2231
Monoisotopic Molecular Weight 300.038235998
IUPAC Name 2-amino-3-oxo-3H-phenoxazine-1,9-dicarboxylic acid
Traditional IUPAC Name 2-amino-3-oxophenoxazine-1,9-dicarboxylic acid
CAS Registry Number Not Available
SMILES NC1=C(C(O)=O)C2=NC3=C(C=CC=C3OC2=CC1=O)C(O)=O
InChI Identifier InChI=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 Key FSBKJYLVDRVPTK-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom Organic Compounds
Super Class Aromatic Heteropolycyclic Compounds
Class Phenoxazines
Sub Class N/A
Other Descriptors
  • N/A
Substituents
  • Aminobenzoate
  • Benzoate
  • Benzoxazine
  • Benzoyl
  • Carboxylic Acid
  • Dicarboxylic Acid Derivative
Direct Parent Phenoxazines
Ontology
Status Expected and Not Quantified
Origin
  • Endogenous
Biofunction Not Available
Application Not Available
Cellular locations Not Available
Physical Properties
State Solid
Experimental Properties
Property Value Reference
Melting Point Not Available Not Available
Boiling Point Not Available Not Available
Water Solubility Not Available Not Available
LogP 0.604 Not Available
Predicted Properties
Property Value Source
Water Solubility 0.15 g/L ALOGPS
LogP 0.70 ALOGPS
LogP 0.44 ChemAxon
LogS -3.31 ALOGPS
pKa (strongest acidic) 2.37 ChemAxon
pKa (strongest basic) -1.7 ChemAxon
Hydrogen Acceptor Count 8 ChemAxon
Hydrogen Donor Count 3 ChemAxon
Polar Surface Area 139.28 A2 ChemAxon
Rotatable Bond Count 2 ChemAxon
Refractivity 76.9 ChemAxon
Polarizability 27.38 ChemAxon
Formal Charge 0 ChemAxon
Physiological Charge -2 ChemAxon
Spectra
Not Available
Biological Properties
Cellular Locations Not Available
Biofluid Locations Not Available
Tissue Location Not Available
Pathways
Name SMPDB Link KEGG Link
Tryptophan Metabolism SMP00063 map00380 Link_out
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease References None
Associated OMIM IDs None
DrugBank ID Not Available
Phenol Explorer Compound ID Not Available
Phenol Explorer Metabolite ID Not Available
FoodDB ID FDB023302
KNApSAcK ID Not Available
Chemspider ID 102864 Link_out
KEGG Compound ID C05640 Link_out
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Not Available
NuGOwiki Link HMDB04078 Link_out
Metagene Link HMDB04078 Link_out
METLIN ID Not Available
PubChem Compound 114918 Link_out
PDB ID Not Available
ChEBI ID Not Available
References
Synthesis Reference Not Available
Material Safety Data Sheet (MSDS) Not Available
General References Not Available
Enzymes
Name: Catalase
Reactions:
  • 2 H2O2 = O2 + 2 H2O [RN:R00009]
Gene Name: CAT
Uniprot ID: P04040 Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA