Record Information
Version1.0
Creation date2011-09-21 01:51:44 UTC
Update date2015-07-21 06:59:39 UTC
Primary IDFDB029199
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAdrenochrome
DescriptionAdrenochrome, also known as adchr, belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. Adrenochrome is a strong basic compound (based on its pKa).
CAS Number54-06-8
Structure
Thumb
Synonyms
SynonymSource
AdChrHMDB
Adrenochrome O-quinoneHMDB
Adrenochrome oxidisedHMDB
N-Methyl-5,6-dioxo-2,3,5,6-tetrahydro-3-hydroxyindoleHMDB
N-Methyl-5,6-dioxo-2,3,5,6-tetrahydro-3-indololHMDB
AdrenochromeMeSH
Adrenochrome o-quinonehmdb
Catecholamine o-quinonemanual
Predicted PropertiesNot Available
Chemical FormulaC9H9NO3
IUPAC name
InChI IdentifierInChI=1S/C9H9NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-3,9,13H,4H2,1H3
InChI KeyRPHLQSHHTJORHI-UHFFFAOYSA-N
Isomeric SMILESCN1CC(O)C2=CC(=O)C(=O)C=C12
Average Molecular Weight179.1727
Monoisotopic Molecular Weight179.058243159
Classification
Description Belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassNot Available
Direct ParentIndoles and derivatives
Alternative Parents
Substituents
  • Indole or derivatives
  • N-alkylpyrrolidine
  • Pyrrolidine
  • Vinylogous amide
  • Ketone
  • Secondary alcohol
  • Tertiary amine
  • Tertiary aliphatic amine
  • Cyclic ketone
  • Enamine
  • Azacycle
  • Carbonyl group
  • Amine
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MSNot Available
NMRNot Available
ChemSpider ID5687
ChEMBL IDCHEMBL1314174
KEGG Compound IDNot Available
Pubchem Compound ID5898
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB12884
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 IDadrenochrome
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
NameGene NameUniProt ID
Glutathione S-transferase theta-2GSTT2P0CG29
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference