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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:38:56 UTC
Update Date2023-02-21 17:19:41 UTC
HMDB IDHMDB0030773
Secondary Accession Numbers
  • HMDB30773
Metabolite Identification
Common NameJuglone
DescriptionJuglone belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone). Juglone is found, on average, in the highest concentration within a few different foods, such as black walnuts (Juglans nigra), common walnuts (Juglans regia), and liquor. Juglone has also been detected, but not quantified in, butternuts (Juglans cinerea) and nuts. This could make juglone a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Juglone.
Structure
Thumb
Synonyms
ValueSource
5-Hydroxy-1,4-naphthalenedioneChEBI
5-Hydroxy-1,4-naphthoquinoneChEBI
8-Hydroxy-1,4-naphthoquinoneChEBI
-Hydroxy-1,4-naphthalenedioneHMDB
5-Hydroxy-1,4-naphthalenedione, 9ciHMDB
8-Hydroxy-1,4-naphthalenedioneHMDB
Antibiotic PD7HMDB
C.I. natural brown 7HMDB
CI 75500HMDB
LawsoneHMDB
NucinHMDB
PD7HMDB
RegianinHMDB
Chemical FormulaC10H6O3
Average Molecular Weight174.1528
Monoisotopic Molecular Weight174.031694058
IUPAC Name5-hydroxy-1,4-dihydronaphthalene-1,4-dione
Traditional Namewalnut extract
CAS Registry Number481-39-0
SMILES
OC1=CC=CC2=C1C(=O)C=CC2=O
InChI Identifier
InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H
InChI KeyKQPYUDDGWXQXHS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthoquinones
Direct ParentNaphthoquinones
Alternative Parents
Substituents
  • Naphthoquinone
  • Aryl ketone
  • Quinone
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Vinylogous acid
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point155 °CNot Available
Boiling Point385.80 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility5121 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.92Not Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-Baker131.20130932474
[M-H]-Not Available131.201http://allccs.zhulab.cn/database/detail?ID=AllCCS00001920
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound ID652
FooDB IDFDB002708
KNApSAcK IDC00000144
Chemspider ID3674
KEGG Compound IDC03840
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkJuglone
METLIN IDNot Available
PubChem Compound3806
PDB IDJUG
ChEBI ID15794
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1210311
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .