Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:52:47 UTC
Update Date2023-02-21 17:22:49 UTC
HMDB IDHMDB0032938
Secondary Accession Numbers
  • HMDB32938
Metabolite Identification
Common NameChromone
DescriptionChromone, also known as 1,4-benzopyrone or benzo-γ-pyrone, belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety. Chromone has been detected, but not quantified in, fats and oils and herbs and spices. This could make chromone a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Chromone.
Structure
Data?1677000169
Synonyms
ValueSource
1,4-BenzopyroneChEBI
1-Benzopyran-4-oneChEBI
4-ChromoneChEBI
4-oxo-4H-1-BenzopyranChEBI
Benzo-gamma-pyroneChEBI
Benzo-g-pyroneGenerator
Benzo-γ-pyroneGenerator
4H-benzo(b)Pyran-4-oneHMDB
4H-Chromen-4-oneHMDB
Benz-g-pyroneHMDB
BenzopyroneHMDB
Chemical FormulaC9H6O2
Average Molecular Weight146.1427
Monoisotopic Molecular Weight146.036779436
IUPAC Name4H-chromen-4-one
Traditional Name4H-1-benzopyran-4-one
CAS Registry Number491-38-3
SMILES
O=C1C=COC2=CC=CC=C12
InChI Identifier
InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H
InChI KeyOTAFHZMPRISVEM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct ParentChromones
Alternative Parents
Substituents
  • Chromone
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Oxacycle
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point59 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility5228 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.78 g/LALOGPS
logP1.65ALOGPS
logP1.67ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)15.5ChemAxon
pKa (Strongest Basic)-5.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity41.29 m³·mol⁻¹ChemAxon
Polarizability14.29 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+128.87931661259
DarkChem[M-H]-127.3831661259
DeepCCS[M-2H]-164.92930932474
DeepCCS[M+Na]+140.2130932474
AllCCS[M+H]+127.532859911
AllCCS[M+H-H2O]+122.632859911
AllCCS[M+NH4]+132.132859911
AllCCS[M+Na]+133.432859911
AllCCS[M-H]-124.932859911
AllCCS[M+Na-2H]-125.632859911
AllCCS[M+HCOO]-126.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ChromoneO=C1C=COC2=CC=CC=C122132.0Standard polar33892256
ChromoneO=C1C=COC2=CC=CC=C121300.8Standard non polar33892256
ChromoneO=C1C=COC2=CC=CC=C121409.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Chromone GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kb-2900000000-b904f1f87b14008353352017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Chromone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chromone 10V, Positive-QTOFsplash10-0002-0900000000-5c00fbb2120f421d02992016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chromone 20V, Positive-QTOFsplash10-0002-0900000000-6320dfe13f8240ae49512016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chromone 40V, Positive-QTOFsplash10-0fkd-9600000000-6532ff0c44e91093a00e2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chromone 10V, Negative-QTOFsplash10-0002-0900000000-f7061e9a45a396aee3612016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chromone 20V, Negative-QTOFsplash10-0002-0900000000-0485ef6d5974716954d92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chromone 40V, Negative-QTOFsplash10-0gb9-9500000000-d972a59a60686d651f362016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chromone 10V, Negative-QTOFsplash10-0002-0900000000-1d0db45cb6de82902a082021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chromone 20V, Negative-QTOFsplash10-0002-0900000000-974ed475816b8c2f970d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chromone 40V, Negative-QTOFsplash10-014i-4900000000-097d1a45f6c841b42aa62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chromone 10V, Positive-QTOFsplash10-0002-0900000000-0ee6e9287680acdb4e462021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chromone 20V, Positive-QTOFsplash10-0002-0900000000-c6a2ba21107210eddc4e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chromone 40V, Positive-QTOFsplash10-016r-9300000000-61360032771ed7d309502021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
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 IDNot Available
FooDB IDFDB010923
KNApSAcK IDC00054121
Chemspider ID9866
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkChromone
METLIN IDNot Available
PubChem Compound10286
PDB IDNot Available
ChEBI ID72013
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1229741
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Di Braccio M, Roma G, Leoncini G, Poggi M: Pyran derivatives XIX. (Dialkylamino) substituted 1-benzopyranones and naphthopyranones with platelet antiaggregating activity. Farmaco. 1995 Oct;50(10):703-11. [PubMed:8590578 ]
  2. Curtain C, Looney FD, Smelstorius JA: Glycosphingolipid clustering and mast cell degranulation. Int Arch Allergy Appl Immunol. 1981;65(1):34-41. [PubMed:6260692 ]
  3. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .