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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:53:48 UTC
Update Date2022-03-07 02:55:49 UTC
HMDB IDHMDB0038572
Secondary Accession Numbers
  • HMDB38572
Metabolite Identification
Common NamePollenitin
DescriptionPollenitin belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position. Thus, pollenitin is considered to be a flavonoid. Pollenitin has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make pollenitin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Pollenitin.
Structure
Data?1563863220
Synonyms
ValueSource
3,4',5,8-Tetrahydroxy-7-methoxyflavoneHMDB
3,5,8-Trihydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-oneHMDB
4',5,8-Trihydroxy-7-methoxyflavonolHMDB
7-O-MethylherbacetinHMDB
Chemical FormulaC16H12O7
Average Molecular Weight316.2623
Monoisotopic Molecular Weight316.058302738
IUPAC Name3,5,8-trihydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one
Traditional Namepollenitin
CAS Registry Number24487-56-7
SMILES
COC1=C(O)C2=C(C(O)=C1)C(=O)C(O)=C(O2)C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C16H12O7/c1-22-10-6-9(18)11-13(20)14(21)15(23-16(11)12(10)19)7-2-4-8(17)5-3-7/h2-6,17-19,21H,1H3
InChI KeyVRODWQGSCHPDJK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavones
Direct ParentFlavonols
Alternative Parents
Substituents
  • 3-hydroxyflavone
  • 7-methoxyflavonoid-skeleton
  • 3-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • Hydroxyflavonoid
  • 8-hydroxyflavonoid
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • Pyranone
  • Phenol
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyran
  • Monocyclic benzene moiety
  • Benzenoid
  • Vinylogous acid
  • Heteroaromatic compound
  • Ether
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • 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 Point285 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.16 g/LALOGPS
logP1.93ALOGPS
logP2.3ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)8.12ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area116.45 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity81.34 m³·mol⁻¹ChemAxon
Polarizability30.5 ųChemAxon
Number of Rings3ChemAxon
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]+173.14531661259
DarkChem[M-H]-172.49331661259
DeepCCS[M+H]+177.04230932474
DeepCCS[M-H]-174.68430932474
DeepCCS[M-2H]-208.93930932474
DeepCCS[M+Na]+184.20330932474
AllCCS[M+H]+171.732859911
AllCCS[M+H-H2O]+168.132859911
AllCCS[M+NH4]+175.032859911
AllCCS[M+Na]+176.032859911
AllCCS[M-H]-170.732859911
AllCCS[M+Na-2H]-169.932859911
AllCCS[M+HCOO]-169.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PollenitinCOC1=C(O)C2=C(C(O)=C1)C(=O)C(O)=C(O2)C1=CC=C(O)C=C14938.2Standard polar33892256
PollenitinCOC1=C(O)C2=C(C(O)=C1)C(=O)C(O)=C(O2)C1=CC=C(O)C=C13128.6Standard non polar33892256
PollenitinCOC1=C(O)C2=C(C(O)=C1)C(=O)C(O)=C(O2)C1=CC=C(O)C=C13206.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Pollenitin,1TMS,isomer #1COC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C3195.1Semi standard non polar33892256
Pollenitin,1TMS,isomer #2COC1=CC(O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O)C=C3)OC2=C1O3269.7Semi standard non polar33892256
Pollenitin,1TMS,isomer #3COC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O3224.4Semi standard non polar33892256
Pollenitin,1TMS,isomer #4COC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O3300.5Semi standard non polar33892256
Pollenitin,2TMS,isomer #1COC1=CC(O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C3189.5Semi standard non polar33892256
Pollenitin,2TMS,isomer #2COC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C3095.5Semi standard non polar33892256
Pollenitin,2TMS,isomer #3COC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O[Si](C)(C)C3163.1Semi standard non polar33892256
Pollenitin,2TMS,isomer #4COC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O3179.4Semi standard non polar33892256
Pollenitin,2TMS,isomer #5COC1=CC(O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O3276.4Semi standard non polar33892256
Pollenitin,2TMS,isomer #6COC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O3141.1Semi standard non polar33892256
Pollenitin,3TMS,isomer #1COC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C3068.9Semi standard non polar33892256
Pollenitin,3TMS,isomer #2COC1=CC(O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O[Si](C)(C)C3154.2Semi standard non polar33892256
Pollenitin,3TMS,isomer #3COC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O[Si](C)(C)C3046.6Semi standard non polar33892256
Pollenitin,3TMS,isomer #4COC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O3155.5Semi standard non polar33892256
Pollenitin,4TMS,isomer #1COC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O[Si](C)(C)C3123.8Semi standard non polar33892256
Pollenitin,1TBDMS,isomer #1COC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C(C)(C)C3449.4Semi standard non polar33892256
Pollenitin,1TBDMS,isomer #2COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O)C=C3)OC2=C1O3534.0Semi standard non polar33892256
Pollenitin,1TBDMS,isomer #3COC1=CC(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O3508.4Semi standard non polar33892256
Pollenitin,1TBDMS,isomer #4COC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1O3561.8Semi standard non polar33892256
Pollenitin,2TBDMS,isomer #1COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C(C)(C)C3708.6Semi standard non polar33892256
Pollenitin,2TBDMS,isomer #2COC1=CC(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C(C)(C)C3651.2Semi standard non polar33892256
Pollenitin,2TBDMS,isomer #3COC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1O[Si](C)(C)C(C)(C)C3698.7Semi standard non polar33892256
Pollenitin,2TBDMS,isomer #4COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O3716.3Semi standard non polar33892256
Pollenitin,2TBDMS,isomer #5COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1O3785.8Semi standard non polar33892256
Pollenitin,2TBDMS,isomer #6COC1=CC(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1O3687.8Semi standard non polar33892256
Pollenitin,3TBDMS,isomer #1COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C(C)(C)C3813.9Semi standard non polar33892256
Pollenitin,3TBDMS,isomer #2COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1O[Si](C)(C)C(C)(C)C3947.4Semi standard non polar33892256
Pollenitin,3TBDMS,isomer #3COC1=CC(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1O[Si](C)(C)C(C)(C)C3822.0Semi standard non polar33892256
Pollenitin,3TBDMS,isomer #4COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1O3928.5Semi standard non polar33892256
Pollenitin,4TBDMS,isomer #1COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1O[Si](C)(C)C(C)(C)C4034.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pollenitin GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-0491000000-3e86cf9446a6cc5fd7102017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pollenitin GC-MS (4 TMS) - 70eV, Positivesplash10-001u-1142190000-33e825c603470079eb7b2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pollenitin 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 - Pollenitin 10V, Positive-QTOFsplash10-014i-0029000000-d241b5f0bdbc026f27202016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pollenitin 20V, Positive-QTOFsplash10-014i-1198000000-55d5496303e86c2323ee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pollenitin 40V, Positive-QTOFsplash10-00fu-8920000000-6b841cd3536939460b3c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pollenitin 10V, Negative-QTOFsplash10-014i-0019000000-c6c42256ff1df35349562016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pollenitin 20V, Negative-QTOFsplash10-014i-1379000000-c20a75efc4cabc59ef0d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pollenitin 40V, Negative-QTOFsplash10-00l6-5940000000-b82818786fc8f8fa8c232016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pollenitin 10V, Positive-QTOFsplash10-014i-0009000000-d4d9bcf99cd318117dc62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pollenitin 20V, Positive-QTOFsplash10-014i-0009000000-efc42d2b978a96afd8202021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pollenitin 40V, Positive-QTOFsplash10-0159-2912000000-db65ec4b51d7e0baae042021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pollenitin 10V, Negative-QTOFsplash10-014i-0009000000-65eaa2011dc9ce7155982021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pollenitin 20V, Negative-QTOFsplash10-014i-0449000000-c6e960068afb7abea42a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pollenitin 40V, Negative-QTOFsplash10-015c-2931000000-baf809ddf46466e30d512021-09-23Wishart 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 IDFDB017962
KNApSAcK IDC00004612
Chemspider ID24845693
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound44259965
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .