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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:15 UTC
Update Date2022-03-07 02:53:33 UTC
HMDB IDHMDB0033014
Secondary Accession Numbers
  • HMDB33014
Metabolite Identification
Common NameHovenitin I
DescriptionHovenitin I belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. Based on a literature review very few articles have been published on Hovenitin I.
Structure
Data?1563862339
Synonyms
ValueSource
5,7,4',5'-Tetrahydroxy-3'-methoxydihydroflavonolMeSH
Hovenitin IIMeSH
(2R,3R)-3,5,7,4',5'-Pentahydroxy-3'-methoxyflavanoneHMDB
3,4',5,5',7-Pentahydroxy-3'-methoxyflavanoneHMDB
4',5,5',7-Tetrahydroxy-3'-methoxydihydroflavonolHMDB
Hovenitin IMeSH
Chemical FormulaC16H14O8
Average Molecular Weight334.2776
Monoisotopic Molecular Weight334.068867424
IUPAC Name2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-one
Traditional Name2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-1-benzopyran-4-one
CAS Registry Number71106-82-6
SMILES
COC1=C(O)C(O)=CC(=C1)C1OC2=CC(O)=CC(O)=C2C(=O)C1O
InChI Identifier
InChI=1S/C16H14O8/c1-23-11-3-6(2-9(19)13(11)20)16-15(22)14(21)12-8(18)4-7(17)5-10(12)24-16/h2-5,15-20,22H,1H3
InChI KeyMIEZPHMCERQLMT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassOxanes
Sub ClassNot Available
Direct ParentOxanes
Alternative Parents
Substituents
  • Oxane
  • Cyclic alcohol
  • Secondary alcohol
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility41550 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.85 g/LALOGPS
logP1.13ALOGPS
logP1.66ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)7.8ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area136.68 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity81.07 m³·mol⁻¹ChemAxon
Polarizability31.85 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]+180.7631661259
DarkChem[M-H]-176.90331661259
DeepCCS[M+H]+171.63230932474
DeepCCS[M-H]-169.19430932474
DeepCCS[M-2H]-203.61730932474
DeepCCS[M+Na]+178.91230932474
AllCCS[M+H]+177.232859911
AllCCS[M+H-H2O]+173.832859911
AllCCS[M+NH4]+180.332859911
AllCCS[M+Na]+181.232859911
AllCCS[M-H]-175.532859911
AllCCS[M+Na-2H]-175.132859911
AllCCS[M+HCOO]-174.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Hovenitin ICOC1=C(O)C(O)=CC(=C1)C1OC2=CC(O)=CC(O)=C2C(=O)C1O4695.6Standard polar33892256
Hovenitin ICOC1=C(O)C(O)=CC(=C1)C1OC2=CC(O)=CC(O)=C2C(=O)C1O3188.3Standard non polar33892256
Hovenitin ICOC1=C(O)C(O)=CC(=C1)C1OC2=CC(O)=CC(O)=C2C(=O)C1O3164.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Hovenitin I,1TMS,isomer #1COC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2O)=CC(O)=C1O[Si](C)(C)C3285.5Semi standard non polar33892256
Hovenitin I,1TMS,isomer #2COC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2O)=CC(O[Si](C)(C)C)=C1O3337.0Semi standard non polar33892256
Hovenitin I,1TMS,isomer #3COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2O)=CC(O)=C1O3333.0Semi standard non polar33892256
Hovenitin I,1TMS,isomer #4COC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2O)=CC(O)=C1O3317.7Semi standard non polar33892256
Hovenitin I,1TMS,isomer #5COC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2O[Si](C)(C)C)=CC(O)=C1O3255.2Semi standard non polar33892256
Hovenitin I,2TMS,isomer #1COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2O)=CC(O)=C1O[Si](C)(C)C3205.4Semi standard non polar33892256
Hovenitin I,2TMS,isomer #10COC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2O[Si](C)(C)C)=CC(O)=C1O3172.2Semi standard non polar33892256
Hovenitin I,2TMS,isomer #2COC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2O)=CC(O)=C1O[Si](C)(C)C3186.1Semi standard non polar33892256
Hovenitin I,2TMS,isomer #3COC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C3127.5Semi standard non polar33892256
Hovenitin I,2TMS,isomer #4COC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C3143.8Semi standard non polar33892256
Hovenitin I,2TMS,isomer #5COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2O)=CC(O[Si](C)(C)C)=C1O3207.5Semi standard non polar33892256
Hovenitin I,2TMS,isomer #6COC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2O)=CC(O[Si](C)(C)C)=C1O3207.1Semi standard non polar33892256
Hovenitin I,2TMS,isomer #7COC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O3134.8Semi standard non polar33892256
Hovenitin I,2TMS,isomer #8COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2O)=CC(O)=C1O3186.7Semi standard non polar33892256
Hovenitin I,2TMS,isomer #9COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2O[Si](C)(C)C)=CC(O)=C1O3096.6Semi standard non polar33892256
Hovenitin I,3TMS,isomer #1COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2O)=CC(O)=C1O[Si](C)(C)C3131.2Semi standard non polar33892256
Hovenitin I,3TMS,isomer #10COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2O[Si](C)(C)C)=CC(O)=C1O3023.2Semi standard non polar33892256
Hovenitin I,3TMS,isomer #2COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C3033.2Semi standard non polar33892256
Hovenitin I,3TMS,isomer #3COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C3097.5Semi standard non polar33892256
Hovenitin I,3TMS,isomer #4COC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C3064.2Semi standard non polar33892256
Hovenitin I,3TMS,isomer #5COC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C3087.4Semi standard non polar33892256
Hovenitin I,3TMS,isomer #6COC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C3035.0Semi standard non polar33892256
Hovenitin I,3TMS,isomer #7COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2O)=CC(O[Si](C)(C)C)=C1O3148.1Semi standard non polar33892256
Hovenitin I,3TMS,isomer #8COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O3034.5Semi standard non polar33892256
Hovenitin I,3TMS,isomer #9COC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O3060.2Semi standard non polar33892256
Hovenitin I,4TMS,isomer #1COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C3050.0Semi standard non polar33892256
Hovenitin I,4TMS,isomer #2COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C3093.5Semi standard non polar33892256
Hovenitin I,4TMS,isomer #3COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C3010.9Semi standard non polar33892256
Hovenitin I,4TMS,isomer #4COC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C3019.7Semi standard non polar33892256
Hovenitin I,4TMS,isomer #5COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O3044.5Semi standard non polar33892256
Hovenitin I,5TMS,isomer #1COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C3046.6Semi standard non polar33892256
Hovenitin I,1TBDMS,isomer #1COC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C3556.7Semi standard non polar33892256
Hovenitin I,1TBDMS,isomer #2COC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O3600.5Semi standard non polar33892256
Hovenitin I,1TBDMS,isomer #3COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C(=O)C2O)=CC(O)=C1O3586.4Semi standard non polar33892256
Hovenitin I,1TBDMS,isomer #4COC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2O)=CC(O)=C1O3587.6Semi standard non polar33892256
Hovenitin I,1TBDMS,isomer #5COC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O3556.4Semi standard non polar33892256
Hovenitin I,2TBDMS,isomer #1COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C(=O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C3712.7Semi standard non polar33892256
Hovenitin I,2TBDMS,isomer #10COC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O3702.5Semi standard non polar33892256
Hovenitin I,2TBDMS,isomer #2COC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C3708.6Semi standard non polar33892256
Hovenitin I,2TBDMS,isomer #3COC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C3663.6Semi standard non polar33892256
Hovenitin I,2TBDMS,isomer #4COC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C3701.8Semi standard non polar33892256
Hovenitin I,2TBDMS,isomer #5COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C(=O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O3742.9Semi standard non polar33892256
Hovenitin I,2TBDMS,isomer #6COC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O3728.9Semi standard non polar33892256
Hovenitin I,2TBDMS,isomer #7COC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O3682.4Semi standard non polar33892256
Hovenitin I,2TBDMS,isomer #8COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2O)=CC(O)=C1O3710.1Semi standard non polar33892256
Hovenitin I,2TBDMS,isomer #9COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C(=O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O3638.6Semi standard non polar33892256
Hovenitin I,3TBDMS,isomer #1COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C3857.6Semi standard non polar33892256
Hovenitin I,3TBDMS,isomer #10COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O3786.1Semi standard non polar33892256
Hovenitin I,3TBDMS,isomer #2COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C(=O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C3784.3Semi standard non polar33892256
Hovenitin I,3TBDMS,isomer #3COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C(=O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C3852.0Semi standard non polar33892256
Hovenitin I,3TBDMS,isomer #4COC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C3801.0Semi standard non polar33892256
Hovenitin I,3TBDMS,isomer #5COC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C3843.7Semi standard non polar33892256
Hovenitin I,3TBDMS,isomer #6COC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C3780.3Semi standard non polar33892256
Hovenitin I,3TBDMS,isomer #7COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O3867.6Semi standard non polar33892256
Hovenitin I,3TBDMS,isomer #8COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C(=O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O3790.3Semi standard non polar33892256
Hovenitin I,3TBDMS,isomer #9COC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O3798.0Semi standard non polar33892256
Hovenitin I,4TBDMS,isomer #1COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C3955.3Semi standard non polar33892256
Hovenitin I,4TBDMS,isomer #2COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C3977.5Semi standard non polar33892256
Hovenitin I,4TBDMS,isomer #3COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C(=O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C3922.5Semi standard non polar33892256
Hovenitin I,4TBDMS,isomer #4COC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C3922.0Semi standard non polar33892256
Hovenitin I,4TBDMS,isomer #5COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O3954.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Hovenitin I GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udr-0913000000-bcf76980d2297322e8102017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hovenitin I GC-MS (5 TMS) - 70eV, Positivesplash10-003r-0020009000-95b6f59db0f6017f0f812017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hovenitin I 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 - Hovenitin I 10V, Positive-QTOFsplash10-000i-0109000000-b5b0f4513f3501d9488f2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hovenitin I 20V, Positive-QTOFsplash10-0fri-0915000000-a50d0ec03b3da548242a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hovenitin I 40V, Positive-QTOFsplash10-0f79-2900000000-664a0170b791245a0f0c2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hovenitin I 10V, Negative-QTOFsplash10-001i-0209000000-f106665f1d82f0792d832016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hovenitin I 20V, Negative-QTOFsplash10-0fsi-0926000000-e0c5c160bf88451eff702016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hovenitin I 40V, Negative-QTOFsplash10-0py0-2910000000-04ebad9a63f6fda1bddd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hovenitin I 10V, Negative-QTOFsplash10-001i-0009000000-b4a56157e00dbe6f00032021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hovenitin I 20V, Negative-QTOFsplash10-001i-0309000000-4815c74223782e1fbe652021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hovenitin I 40V, Negative-QTOFsplash10-014i-0900000000-c2d5d92d5e1d9d413c562021-09-23Wishart 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 IDFDB011004
KNApSAcK IDC00014372
Chemspider ID26502793
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53462148
PDB IDNot Available
ChEBI ID175256
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1832861
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.. .

Enzymes

General function:
Involved in magnesium ion binding
Specific function:
Catalyzes the O-methylation, and thereby the inactivation, of catecholamine neurotransmitters and catechol hormones. Also shortens the biological half-lives of certain neuroactive drugs, like L-DOPA, alpha-methyl DOPA and isoproterenol.
Gene Name:
COMT
Uniprot ID:
P21964
Molecular weight:
30036.77
Reactions
Hovenitin I → 3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-onedetails
General function:
Involved in sulfotransferase activity
Specific function:
Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of many hormones, neurotransmitters, drugs and xenobiotic compounds. Sulfonation increases the water solubility of most compounds, and therefore their renal excretion, but it can also result in bioactivation to form active metabolites. Sulfates hydroxysteroids like DHEA. Isoform 1 preferentially sulfonates cholesterol, and isoform 2 avidly sulfonates pregnenolone but not cholesterol.
Gene Name:
SULT2B1
Uniprot ID:
O00204
Molecular weight:
39598.595
Reactions
Hovenitin I → [2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic aciddetails
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:
UGT1A1
Uniprot ID:
P22309
Molecular weight:
59590.91
Reactions
Hovenitin I → 6-{[2-(3,4-dihydroxy-5-methoxyphenyl)-3,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
Hovenitin I → 6-{[2-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
Hovenitin I → 3,4,5-trihydroxy-6-[2-hydroxy-3-methoxy-5-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]oxane-2-carboxylic aciddetails
Hovenitin I → 3,4,5-trihydroxy-6-[2-hydroxy-6-methoxy-4-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]oxane-2-carboxylic aciddetails
General function:
sulfotransferase activity
Specific function:
Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:
SULT1A3
Uniprot ID:
P0DMM9
Molecular weight:
34195.96
Reactions
Hovenitin I → [2-hydroxy-6-methoxy-4-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic aciddetails