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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:36:30 UTC
Update Date2022-03-07 02:57:08 UTC
HMDB IDHMDB0041689
Secondary Accession Numbers
  • HMDB41689
Metabolite Identification
Common Name5,7,8,3',4'-Pentahydroxyisoflavone
Description5,7,8,3',4'-Pentahydroxyisoflavone belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Based on a literature review very few articles have been published on 5,7,8,3',4'-Pentahydroxyisoflavone.
Structure
Data?1563863691
SynonymsNot Available
Chemical FormulaC15H10O7
Average Molecular Weight302.2357
Monoisotopic Molecular Weight302.042652674
IUPAC Name3-(3,4-dihydroxyphenyl)-5,7,8-trihydroxy-4H-chromen-4-one
Traditional Name3-(3,4-dihydroxyphenyl)-5,7,8-trihydroxychromen-4-one
CAS Registry NumberNot Available
SMILES
OC1=CC=C(C=C1O)C1=COC2=C(O)C(O)=CC(O)=C2C1=O
InChI Identifier
InChI=1S/C15H10O7/c16-8-2-1-6(3-9(8)17)7-5-22-15-12(13(7)20)10(18)4-11(19)14(15)21/h1-5,16-19,21H
InChI KeyUSQGZNXXBDCNQF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassIsoflav-2-enes
Direct ParentIsoflavones
Alternative Parents
Substituents
  • Isoflavone
  • Hydroxyisoflavonoid
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Pyranone
  • Benzenoid
  • Monocyclic benzene moiety
  • Pyran
  • Vinylogous acid
  • Heteroaromatic compound
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic 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 SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.19 g/LALOGPS
logP2.31ALOGPS
logP2.47ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)6.78ChemAxon
pKa (Strongest Basic)-5.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area127.45 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity75.64 m³·mol⁻¹ChemAxon
Polarizability28.41 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]+169.36731661259
DarkChem[M-H]-168.61331661259
DeepCCS[M+H]+164.27330932474
DeepCCS[M-H]-161.91530932474
DeepCCS[M-2H]-194.8130932474
DeepCCS[M+Na]+170.36630932474
AllCCS[M+H]+167.632859911
AllCCS[M+H-H2O]+164.032859911
AllCCS[M+NH4]+171.032859911
AllCCS[M+Na]+172.032859911
AllCCS[M-H]-166.132859911
AllCCS[M+Na-2H]-165.332859911
AllCCS[M+HCOO]-164.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5,7,8,3',4'-PentahydroxyisoflavoneOC1=CC=C(C=C1O)C1=COC2=C(O)C(O)=CC(O)=C2C1=O4434.2Standard polar33892256
5,7,8,3',4'-PentahydroxyisoflavoneOC1=CC=C(C=C1O)C1=COC2=C(O)C(O)=CC(O)=C2C1=O3115.5Standard non polar33892256
5,7,8,3',4'-PentahydroxyisoflavoneOC1=CC=C(C=C1O)C1=COC2=C(O)C(O)=CC(O)=C2C1=O3099.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5,7,8,3',4'-Pentahydroxyisoflavone,1TMS,isomer #1C[Si](C)(C)OC1=CC=C(C2=COC3=C(O)C(O)=CC(O)=C3C2=O)C=C1O3427.3Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,1TMS,isomer #2C[Si](C)(C)OC1=CC(C2=COC3=C(O)C(O)=CC(O)=C3C2=O)=CC=C1O3416.9Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,1TMS,isomer #3C[Si](C)(C)OC1=C(O)C=C(O)C2=C1OC=C(C1=CC=C(O)C(O)=C1)C2=O3283.5Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,1TMS,isomer #4C[Si](C)(C)OC1=CC(O)=C2C(=O)C(C3=CC=C(O)C(O)=C3)=COC2=C1O3388.9Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,1TMS,isomer #5C[Si](C)(C)OC1=CC(O)=C(O)C2=C1C(=O)C(C1=CC=C(O)C(O)=C1)=CO23377.2Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,2TMS,isomer #1C[Si](C)(C)OC1=CC=C(C2=COC3=C(O[Si](C)(C)C)C(O)=CC(O)=C3C2=O)C=C1O3225.8Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,2TMS,isomer #10C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(C3=CC=C(O)C(O)=C3)=COC2=C1O3202.3Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,2TMS,isomer #2C[Si](C)(C)OC1=CC=C(C2=COC3=C(O)C(O[Si](C)(C)C)=CC(O)=C3C2=O)C=C1O3285.7Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,2TMS,isomer #3C[Si](C)(C)OC1=CC=C(C2=COC3=C(O)C(O)=CC(O[Si](C)(C)C)=C3C2=O)C=C1O3269.6Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,2TMS,isomer #4C[Si](C)(C)OC1=CC=C(C2=COC3=C(O)C(O)=CC(O)=C3C2=O)C=C1O[Si](C)(C)C3194.6Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,2TMS,isomer #5C[Si](C)(C)OC1=CC(C2=COC3=C(O[Si](C)(C)C)C(O)=CC(O)=C3C2=O)=CC=C1O3193.4Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,2TMS,isomer #6C[Si](C)(C)OC1=CC(C2=COC3=C(O)C(O[Si](C)(C)C)=CC(O)=C3C2=O)=CC=C1O3246.2Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,2TMS,isomer #7C[Si](C)(C)OC1=CC(C2=COC3=C(O)C(O)=CC(O[Si](C)(C)C)=C3C2=O)=CC=C1O3236.9Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,2TMS,isomer #8C[Si](C)(C)OC1=CC(O)=C2C(=O)C(C3=CC=C(O)C(O)=C3)=COC2=C1O[Si](C)(C)C3149.8Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,2TMS,isomer #9C[Si](C)(C)OC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC=C(C1=CC=C(O)C(O)=C1)C2=O3150.6Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,3TMS,isomer #1C[Si](C)(C)OC1=CC=C(C2=COC3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O)=C3C2=O)C=C1O3096.7Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,3TMS,isomer #10C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(C3=CC=C(O)C(O)=C3)=COC2=C1O[Si](C)(C)C3088.4Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,3TMS,isomer #2C[Si](C)(C)OC1=CC=C(C2=COC3=C(O[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2=O)C=C1O3163.9Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,3TMS,isomer #3C[Si](C)(C)OC1=CC=C(C2=COC3=C(O[Si](C)(C)C)C(O)=CC(O)=C3C2=O)C=C1O[Si](C)(C)C3076.3Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,3TMS,isomer #4C[Si](C)(C)OC1=CC=C(C2=COC3=C(O)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C=C1O3170.0Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,3TMS,isomer #5C[Si](C)(C)OC1=CC=C(C2=COC3=C(O)C(O[Si](C)(C)C)=CC(O)=C3C2=O)C=C1O[Si](C)(C)C3113.2Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,3TMS,isomer #6C[Si](C)(C)OC1=CC=C(C2=COC3=C(O)C(O)=CC(O[Si](C)(C)C)=C3C2=O)C=C1O[Si](C)(C)C3118.7Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,3TMS,isomer #7C[Si](C)(C)OC1=CC(C2=COC3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O)=C3C2=O)=CC=C1O3083.6Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,3TMS,isomer #8C[Si](C)(C)OC1=CC(C2=COC3=C(O[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2=O)=CC=C1O3133.6Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,3TMS,isomer #9C[Si](C)(C)OC1=CC(C2=COC3=C(O)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)=CC=C1O3142.6Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,4TMS,isomer #1C[Si](C)(C)OC1=CC=C(C2=COC3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C=C1O3122.4Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,4TMS,isomer #2C[Si](C)(C)OC1=CC=C(C2=COC3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O)=C3C2=O)C=C1O[Si](C)(C)C3070.1Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,4TMS,isomer #3C[Si](C)(C)OC1=CC=C(C2=COC3=C(O[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2=O)C=C1O[Si](C)(C)C3114.5Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,4TMS,isomer #4C[Si](C)(C)OC1=CC=C(C2=COC3=C(O)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C=C1O[Si](C)(C)C3116.3Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,4TMS,isomer #5C[Si](C)(C)OC1=CC(C2=COC3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)=CC=C1O3100.3Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,5TMS,isomer #1C[Si](C)(C)OC1=CC=C(C2=COC3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C=C1O[Si](C)(C)C3117.7Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=C(O)C(O)=CC(O)=C3C2=O)C=C1O3705.9Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(C2=COC3=C(O)C(O)=CC(O)=C3C2=O)=CC=C1O3678.9Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=C(O)C=C(O)C2=C1OC=C(C1=CC=C(O)C(O)=C1)C2=O3605.7Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(C3=CC=C(O)C(O)=C3)=COC2=C1O3667.7Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC(O)=C(O)C2=C1C(=O)C(C1=CC=C(O)C(O)=C1)=CO23659.8Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=C(O[Si](C)(C)C(C)(C)C)C(O)=CC(O)=C3C2=O)C=C1O3816.0Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(C3=CC=C(O)C(O)=C3)=COC2=C1O3847.8Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=C(O)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C=C1O3892.9Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=C(O)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1O3884.2Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=C(O)C(O)=CC(O)=C3C2=O)C=C1O[Si](C)(C)C(C)(C)C3821.0Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC(C2=COC3=C(O[Si](C)(C)C(C)(C)C)C(O)=CC(O)=C3C2=O)=CC=C1O3776.1Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC(C2=COC3=C(O)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)=CC=C1O3846.8Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC(C2=COC3=C(O)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)=CC=C1O3850.9Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(C3=CC=C(O)C(O)=C3)=COC2=C1O[Si](C)(C)C(C)(C)C3763.2Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC=C(C1=CC=C(O)C(O)=C1)C2=O3782.2Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C=C1O3894.6Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(C3=CC=C(O)C(O)=C3)=COC2=C1O[Si](C)(C)C(C)(C)C3860.4Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=C(O[Si](C)(C)C(C)(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1O3964.4Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=C(O[Si](C)(C)C(C)(C)C)C(O)=CC(O)=C3C2=O)C=C1O[Si](C)(C)C(C)(C)C3874.5Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=C(O)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1O4011.0Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=C(O)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C=C1O[Si](C)(C)C(C)(C)C3924.1Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=C(O)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1O[Si](C)(C)C(C)(C)C3902.7Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC(C2=COC3=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)=CC=C1O3863.0Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC(C2=COC3=C(O[Si](C)(C)C(C)(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)=CC=C1O3923.6Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC(C2=COC3=C(O)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)=CC=C1O3973.5Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1O4051.4Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C=C1O[Si](C)(C)C(C)(C)C3957.5Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=C(O[Si](C)(C)C(C)(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1O[Si](C)(C)C(C)(C)C4025.5Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=C(O)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1O[Si](C)(C)C(C)(C)C4049.5Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC(C2=COC3=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)=CC=C1O4011.8Semi standard non polar33892256
5,7,8,3',4'-Pentahydroxyisoflavone,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1O[Si](C)(C)C(C)(C)C4156.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5,7,8,3',4'-Pentahydroxyisoflavone GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-0290000000-fe68b71180f5ed51c4882017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5,7,8,3',4'-Pentahydroxyisoflavone GC-MS (5 TMS) - 70eV, Positivesplash10-0002-1302489000-129e2184afc6a849eafa2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5,7,8,3',4'-Pentahydroxyisoflavone 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 - 5,7,8,3',4'-Pentahydroxyisoflavone 10V, Positive-QTOFsplash10-0udi-0129000000-0fcb5dce624336fc1a8e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5,7,8,3',4'-Pentahydroxyisoflavone 20V, Positive-QTOFsplash10-0udi-1396000000-c962317889584337ebfe2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5,7,8,3',4'-Pentahydroxyisoflavone 40V, Positive-QTOFsplash10-057j-4940000000-53d0312f128f0e21a3932017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5,7,8,3',4'-Pentahydroxyisoflavone 10V, Negative-QTOFsplash10-0udi-0009000000-99f2e1f104ce569c29aa2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5,7,8,3',4'-Pentahydroxyisoflavone 20V, Negative-QTOFsplash10-0udl-0598000000-90772adb73f255fa64512017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5,7,8,3',4'-Pentahydroxyisoflavone 40V, Negative-QTOFsplash10-0kmi-1960000000-08221c5cef7a279015c42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5,7,8,3',4'-Pentahydroxyisoflavone 10V, Positive-QTOFsplash10-0udi-0009000000-a6daf5f2fb0ddb49acfd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5,7,8,3',4'-Pentahydroxyisoflavone 20V, Positive-QTOFsplash10-0udi-0029000000-f2920cc3ef7f738d260b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5,7,8,3',4'-Pentahydroxyisoflavone 40V, Positive-QTOFsplash10-052b-0290000000-ea96692dd1043fdd48392021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5,7,8,3',4'-Pentahydroxyisoflavone 10V, Negative-QTOFsplash10-0udi-0009000000-553295fb721967da3c602021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5,7,8,3',4'-Pentahydroxyisoflavone 20V, Negative-QTOFsplash10-0udi-0097000000-dd09330fe2f537ae89842021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5,7,8,3',4'-Pentahydroxyisoflavone 40V, Negative-QTOFsplash10-0udi-0290000000-02dd64965c6f9dd4cb1d2021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 841 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029850
KNApSAcK IDNot Available
Chemspider ID8717765
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10542374
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. Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]