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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:47:38 UTC
Update Date2022-03-07 02:53:57 UTC
HMDB IDHMDB0034019
Secondary Accession Numbers
  • HMDB34019
Metabolite Identification
Common NameParvisoflavone A
DescriptionParvisoflavone A belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton. Thus, parvisoflavone a is considered to be a flavonoid. Parvisoflavone A has been detected, but not quantified in, pulses. This could make parvisoflavone a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Parvisoflavone A.
Structure
Data?1563862496
Synonyms
ValueSource
Parvisoflavones-aChEMBL, HMDB
3-(2,4-Dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one, 9ciHMDB
Chemical FormulaC20H16O6
Average Molecular Weight352.3374
Monoisotopic Molecular Weight352.094688244
IUPAC Name3-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-4H,8H-pyrano[2,3-f]chromen-4-one
Traditional Nameparvisoflavone A
CAS Registry Number50277-01-5
SMILES
CC1(C)OC2=C(C=C1)C1=C(C(O)=C2)C(=O)C(=CO1)C1=C(O)C=C(O)C=C1
InChI Identifier
InChI=1S/C20H16O6/c1-20(2)6-5-12-16(26-20)8-15(23)17-18(24)13(9-25-19(12)17)11-4-3-10(21)7-14(11)22/h3-9,21-23H,1-2H3
InChI KeyFNSFANUGPIQSTR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassPyranoisoflavonoids
Direct ParentPyranoisoflavonoids
Alternative Parents
Substituents
  • Pyranoisoflavonoid
  • Isoflavone
  • Hydroxyisoflavonoid
  • Pyranochromene
  • 2,2-dimethyl-1-benzopyran
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Resorcinol
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • Pyranone
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Pyran
  • Benzenoid
  • Vinylogous acid
  • Heteroaromatic compound
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen 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 Point235 - 239 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility3.22 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.017 g/LALOGPS
logP4.01ALOGPS
logP3.98ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)8.32ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area96.22 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity96.08 m³·mol⁻¹ChemAxon
Polarizability36.34 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+182.29731661259
DarkChem[M-H]-183.78531661259
DeepCCS[M+H]+187.91530932474
DeepCCS[M-H]-185.55730932474
DeepCCS[M-2H]-219.36230932474
DeepCCS[M+Na]+194.45630932474
AllCCS[M+H]+184.232859911
AllCCS[M+H-H2O]+180.932859911
AllCCS[M+NH4]+187.232859911
AllCCS[M+Na]+188.132859911
AllCCS[M-H]-184.432859911
AllCCS[M+Na-2H]-183.932859911
AllCCS[M+HCOO]-183.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Parvisoflavone ACC1(C)OC2=C(C=C1)C1=C(C(O)=C2)C(=O)C(=CO1)C1=C(O)C=C(O)C=C14409.6Standard polar33892256
Parvisoflavone ACC1(C)OC2=C(C=C1)C1=C(C(O)=C2)C(=O)C(=CO1)C1=C(O)C=C(O)C=C13113.0Standard non polar33892256
Parvisoflavone ACC1(C)OC2=C(C=C1)C1=C(C(O)=C2)C(=O)C(=CO1)C1=C(O)C=C(O)C=C13449.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Parvisoflavone A,1TMS,isomer #1CC1(C)C=CC2=C(C=C(O[Si](C)(C)C)C3=C2OC=C(C2=CC=C(O)C=C2O)C3=O)O13304.8Semi standard non polar33892256
Parvisoflavone A,1TMS,isomer #2CC1(C)C=CC2=C(C=C(O)C3=C2OC=C(C2=CC=C(O)C=C2O[Si](C)(C)C)C3=O)O13259.1Semi standard non polar33892256
Parvisoflavone A,1TMS,isomer #3CC1(C)C=CC2=C(C=C(O)C3=C2OC=C(C2=CC=C(O[Si](C)(C)C)C=C2O)C3=O)O13311.0Semi standard non polar33892256
Parvisoflavone A,2TMS,isomer #1CC1(C)C=CC2=C(C=C(O[Si](C)(C)C)C3=C2OC=C(C2=CC=C(O[Si](C)(C)C)C=C2O)C3=O)O13168.2Semi standard non polar33892256
Parvisoflavone A,2TMS,isomer #2CC1(C)C=CC2=C(C=C(O[Si](C)(C)C)C3=C2OC=C(C2=CC=C(O)C=C2O[Si](C)(C)C)C3=O)O13154.4Semi standard non polar33892256
Parvisoflavone A,2TMS,isomer #3CC1(C)C=CC2=C(C=C(O)C3=C2OC=C(C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C3=O)O13153.1Semi standard non polar33892256
Parvisoflavone A,3TMS,isomer #1CC1(C)C=CC2=C(C=C(O[Si](C)(C)C)C3=C2OC=C(C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C3=O)O13098.6Semi standard non polar33892256
Parvisoflavone A,1TBDMS,isomer #1CC1(C)C=CC2=C(C=C(O[Si](C)(C)C(C)(C)C)C3=C2OC=C(C2=CC=C(O)C=C2O)C3=O)O13569.4Semi standard non polar33892256
Parvisoflavone A,1TBDMS,isomer #2CC1(C)C=CC2=C(C=C(O)C3=C2OC=C(C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)C3=O)O13519.8Semi standard non polar33892256
Parvisoflavone A,1TBDMS,isomer #3CC1(C)C=CC2=C(C=C(O)C3=C2OC=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)C3=O)O13551.4Semi standard non polar33892256
Parvisoflavone A,2TBDMS,isomer #1CC1(C)C=CC2=C(C=C(O[Si](C)(C)C(C)(C)C)C3=C2OC=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)C3=O)O13690.0Semi standard non polar33892256
Parvisoflavone A,2TBDMS,isomer #2CC1(C)C=CC2=C(C=C(O[Si](C)(C)C(C)(C)C)C3=C2OC=C(C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)C3=O)O13649.8Semi standard non polar33892256
Parvisoflavone A,2TBDMS,isomer #3CC1(C)C=CC2=C(C=C(O)C3=C2OC=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C3=O)O13653.7Semi standard non polar33892256
Parvisoflavone A,3TBDMS,isomer #1CC1(C)C=CC2=C(C=C(O[Si](C)(C)C(C)(C)C)C3=C2OC=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C3=O)O13811.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Parvisoflavone A GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-0319000000-2dec7740fd29b4e2ecca2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Parvisoflavone A GC-MS (3 TMS) - 70eV, Positivesplash10-0udj-1080590000-37e7b111a4d632f5e1dc2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Parvisoflavone A 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 - Parvisoflavone A 10V, Positive-QTOFsplash10-0udi-0009000000-708900a62e666b5bd8bf2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Parvisoflavone A 20V, Positive-QTOFsplash10-0udi-1019000000-5b25ca6d2cd43d20dc092016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Parvisoflavone A 40V, Positive-QTOFsplash10-014i-7492000000-1326f927f7e490759f432016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Parvisoflavone A 10V, Negative-QTOFsplash10-0udi-0009000000-81dc0f0fc5be37fae5102016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Parvisoflavone A 20V, Negative-QTOFsplash10-0udi-0019000000-44f3b47e74863c86bc2b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Parvisoflavone A 40V, Negative-QTOFsplash10-0159-1691000000-b8419c0de6ca939884ca2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Parvisoflavone A 10V, Negative-QTOFsplash10-0udi-0009000000-78324e07357128bd13cf2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Parvisoflavone A 20V, Negative-QTOFsplash10-0udi-0009000000-4d4d9860ed7488486ded2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Parvisoflavone A 40V, Negative-QTOFsplash10-0api-0189000000-1c7baf3876dd108e0a202021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Parvisoflavone A 10V, Positive-QTOFsplash10-0udi-0009000000-2baef9d2edd9c62c0a8d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Parvisoflavone A 20V, Positive-QTOFsplash10-0udi-0009000000-42494cf6d863849876d42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Parvisoflavone A 40V, Positive-QTOFsplash10-01rt-0396000000-59059f06e66eb61a2ab32021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB012257
KNApSAcK IDC00009499
Chemspider ID9884788
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11710066
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1839851
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.. .