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Showing Compound (S)-2,3-Dihydro-5-hydroxy-2-methyl-1,4-naphthoquinone (FDB021004)

Record Information
Version1.0
Creation date2010-04-08 22:15:24 UTC
Update date2019-11-26 03:19:45 UTC
Primary IDFDB021004
Secondary Accession Numbers
  • FDB021680
Chemical Information
FooDB Name(S)-2,3-Dihydro-5-hydroxy-2-methyl-1,4-naphthoquinone
Description(S)-2,3-Dihydro-5-hydroxy-2-methyl-1,4-naphthoquinone 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) (S)-2,3-Dihydro-5-hydroxy-2-methyl-1,4-naphthoquinone has been detected, but not quantified in, nuts. This could make (S)-2,3-dihydro-5-hydroxy-2-methyl-1,4-naphthoquinone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (S)-2,3-Dihydro-5-hydroxy-2-methyl-1,4-naphthoquinone.
CAS Number76372-21-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility2.57 g/LALOGPS
logP2.22ALOGPS
logP2.03ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)9.44ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity51.67 m³·mol⁻¹ChemAxon
Polarizability18.96 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H10O3
IUPAC name5-hydroxy-2-methyl-1,2,3,4-tetrahydronaphthalene-1,4-dione
InChI IdentifierInChI=1S/C11H10O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-4,6,12H,5H2,1H3
InChI KeyALPCEXCHMFUSAN-UHFFFAOYSA-N
Isomeric SMILESCC1CC(=O)C2=C(C=CC=C2O)C1=O
Average Molecular Weight190.1953
Monoisotopic Molecular Weight190.062994186
Classification
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
  • Tetralin
  • Aryl alkyl ketone
  • 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 DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(S)-2,3-Dihydro-5-hydroxy-2-methyl-1,4-naphthoquinone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03di-0900000000-608e1b655938de69cc96Spectrum
Predicted GC-MS(S)-2,3-Dihydro-5-hydroxy-2-methyl-1,4-naphthoquinone, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00yj-4690000000-05f1554f4d19039cd933Spectrum
Predicted GC-MS(S)-2,3-Dihydro-5-hydroxy-2-methyl-1,4-naphthoquinone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-10fe285145a9163ab1302017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-4900000000-f5ea07f12a9f013360542017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0076-9400000000-b71355d21704174db3ae2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-b2018ba00b6218263df32017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-6d496393fa89cc5c4ace2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006x-6900000000-2a6ebf7381cb1f7bbf652017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-7188fe6f113723eeef7f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0900000000-6c956785501ff49177362021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dm-4900000000-0c01d8bd441b4aee90842021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-45febdcae9d40957ea032021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-faaf53bc9f737cb1a4912021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00r7-4900000000-721bbc9870ccc95b3a292021-09-24View Spectrum
NMRNot Available
ChemSpider ID27028165
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41122
CRC / DFC (Dictionary of Food Compounds) IDNHZ65-Z:NHZ66-A
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
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference