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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:36:03 UTC
Update Date2022-03-07 02:57:08 UTC
HMDB IDHMDB0041681
Secondary Accession Numbers
  • HMDB41681
Metabolite Identification
Common Name4-Hydroxyenterodiol
Description4-Hydroxyenterodiol belongs to the class of organic compounds known as dibenzylbutanediol lignans. These are lignan compounds containing a 2,3-dibenzylbutane-1,4-diol moiety. Based on a literature review very few articles have been published on 4-Hydroxyenterodiol.
Structure
Data?1563863690
SynonymsNot Available
Chemical FormulaC18H22O5
Average Molecular Weight318.3643
Monoisotopic Molecular Weight318.146723814
IUPAC Name4-[4-hydroxy-2-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]butyl]benzene-1,2-diol
Traditional Name4-[4-hydroxy-2-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]butyl]benzene-1,2-diol
CAS Registry NumberNot Available
SMILES
OCC(CC1=CC(O)=C(O)C=C1)C(CO)CC1=CC=CC(O)=C1
InChI Identifier
InChI=1S/C18H22O5/c19-10-14(6-12-2-1-3-16(21)8-12)15(11-20)7-13-4-5-17(22)18(23)9-13/h1-5,8-9,14-15,19-23H,6-7,10-11H2
InChI KeySSJFHTSLUHPBHD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dibenzylbutanediol lignans. These are lignan compounds containing a 2,3-dibenzylbutane-1,4-diol moiety.
KingdomOrganic compounds
Super ClassLignans, neolignans and related compounds
ClassDibenzylbutane lignans
Sub ClassDibenzylbutanediol lignans
Direct ParentDibenzylbutanediol lignans
Alternative Parents
Substituents
  • Dibenzylbutanediol
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility0.044 g/LALOGPS
logP1.44ALOGPS
logP2.34ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)9.4ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area101.15 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity88.34 m³·mol⁻¹ChemAxon
Polarizability33.6 ųChemAxon
Number of Rings2ChemAxon
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]+175.40831661259
DarkChem[M-H]-174.77231661259
DeepCCS[M+H]+183.80730932474
DeepCCS[M-H]-181.44930932474
DeepCCS[M-2H]-214.33630932474
DeepCCS[M+Na]+189.930932474
AllCCS[M+H]+176.932859911
AllCCS[M+H-H2O]+173.532859911
AllCCS[M+NH4]+180.032859911
AllCCS[M+Na]+180.932859911
AllCCS[M-H]-178.232859911
AllCCS[M+Na-2H]-178.432859911
AllCCS[M+HCOO]-178.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-HydroxyenterodiolOCC(CC1=CC(O)=C(O)C=C1)C(CO)CC1=CC=CC(O)=C14968.1Standard polar33892256
4-HydroxyenterodiolOCC(CC1=CC(O)=C(O)C=C1)C(CO)CC1=CC=CC(O)=C13251.9Standard non polar33892256
4-HydroxyenterodiolOCC(CC1=CC(O)=C(O)C=C1)C(CO)CC1=CC=CC(O)=C13268.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Hydroxyenterodiol,1TMS,isomer #1C[Si](C)(C)OCC(CC1=CC=C(O)C(O)=C1)C(CO)CC1=CC=CC(O)=C13166.6Semi standard non polar33892256
4-Hydroxyenterodiol,1TMS,isomer #2C[Si](C)(C)OC1=CC(CC(CO)C(CO)CC2=CC=CC(O)=C2)=CC=C1O3098.3Semi standard non polar33892256
4-Hydroxyenterodiol,1TMS,isomer #3C[Si](C)(C)OC1=CC=C(CC(CO)C(CO)CC2=CC=CC(O)=C2)C=C1O3123.6Semi standard non polar33892256
4-Hydroxyenterodiol,1TMS,isomer #4C[Si](C)(C)OCC(CC1=CC=CC(O)=C1)C(CO)CC1=CC=C(O)C(O)=C13164.6Semi standard non polar33892256
4-Hydroxyenterodiol,1TMS,isomer #5C[Si](C)(C)OC1=CC=CC(CC(CO)C(CO)CC2=CC=C(O)C(O)=C2)=C13109.2Semi standard non polar33892256
4-Hydroxyenterodiol,2TMS,isomer #1C[Si](C)(C)OCC(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(CO)CC1=CC=CC(O)=C13055.7Semi standard non polar33892256
4-Hydroxyenterodiol,2TMS,isomer #10C[Si](C)(C)OCC(CC1=CC=CC(O[Si](C)(C)C)=C1)C(CO)CC1=CC=C(O)C(O)=C13012.4Semi standard non polar33892256
4-Hydroxyenterodiol,2TMS,isomer #2C[Si](C)(C)OCC(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(CO)CC1=CC=CC(O)=C13025.3Semi standard non polar33892256
4-Hydroxyenterodiol,2TMS,isomer #3C[Si](C)(C)OCC(CC1=CC=CC(O)=C1)C(CO[Si](C)(C)C)CC1=CC=C(O)C(O)=C13110.4Semi standard non polar33892256
4-Hydroxyenterodiol,2TMS,isomer #4C[Si](C)(C)OCC(CC1=CC=C(O)C(O)=C1)C(CO)CC1=CC=CC(O[Si](C)(C)C)=C13013.8Semi standard non polar33892256
4-Hydroxyenterodiol,2TMS,isomer #5C[Si](C)(C)OCC(CC1=CC=CC(O)=C1)C(CO)CC1=CC=C(O)C(O[Si](C)(C)C)=C13028.8Semi standard non polar33892256
4-Hydroxyenterodiol,2TMS,isomer #6C[Si](C)(C)OC1=CC=CC(CC(CO)C(CO)CC2=CC=C(O)C(O[Si](C)(C)C)=C2)=C12961.7Semi standard non polar33892256
4-Hydroxyenterodiol,2TMS,isomer #7C[Si](C)(C)OC1=CC=C(CC(CO)C(CO)CC2=CC=CC(O)=C2)C=C1O[Si](C)(C)C3066.0Semi standard non polar33892256
4-Hydroxyenterodiol,2TMS,isomer #8C[Si](C)(C)OCC(CC1=CC=CC(O)=C1)C(CO)CC1=CC=C(O[Si](C)(C)C)C(O)=C13056.5Semi standard non polar33892256
4-Hydroxyenterodiol,2TMS,isomer #9C[Si](C)(C)OC1=CC=CC(CC(CO)C(CO)CC2=CC=C(O[Si](C)(C)C)C(O)=C2)=C13002.1Semi standard non polar33892256
4-Hydroxyenterodiol,3TMS,isomer #1C[Si](C)(C)OCC(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(CO)CC1=CC=CC(O)=C12966.5Semi standard non polar33892256
4-Hydroxyenterodiol,3TMS,isomer #10C[Si](C)(C)OCC(CC1=CC=CC(O[Si](C)(C)C)=C1)C(CO)CC1=CC=C(O[Si](C)(C)C)C(O)=C12941.2Semi standard non polar33892256
4-Hydroxyenterodiol,3TMS,isomer #2C[Si](C)(C)OCC(CC1=CC=CC(O)=C1)C(CO[Si](C)(C)C)CC1=CC=C(O[Si](C)(C)C)C(O)=C13000.4Semi standard non polar33892256
4-Hydroxyenterodiol,3TMS,isomer #3C[Si](C)(C)OCC(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(CO)CC1=CC=CC(O[Si](C)(C)C)=C12930.6Semi standard non polar33892256
4-Hydroxyenterodiol,3TMS,isomer #4C[Si](C)(C)OCC(CC1=CC=CC(O)=C1)C(CO[Si](C)(C)C)CC1=CC=C(O)C(O[Si](C)(C)C)=C12970.2Semi standard non polar33892256
4-Hydroxyenterodiol,3TMS,isomer #5C[Si](C)(C)OCC(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(CO)CC1=CC=CC(O[Si](C)(C)C)=C12901.2Semi standard non polar33892256
4-Hydroxyenterodiol,3TMS,isomer #6C[Si](C)(C)OCC(CC1=CC=CC(O[Si](C)(C)C)=C1)C(CO[Si](C)(C)C)CC1=CC=C(O)C(O)=C12955.1Semi standard non polar33892256
4-Hydroxyenterodiol,3TMS,isomer #7C[Si](C)(C)OCC(CC1=CC=CC(O[Si](C)(C)C)=C1)C(CO)CC1=CC=C(O)C(O[Si](C)(C)C)=C12903.7Semi standard non polar33892256
4-Hydroxyenterodiol,3TMS,isomer #8C[Si](C)(C)OCC(CC1=CC=CC(O)=C1)C(CO)CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C12972.4Semi standard non polar33892256
4-Hydroxyenterodiol,3TMS,isomer #9C[Si](C)(C)OC1=CC=CC(CC(CO)C(CO)CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=C12983.4Semi standard non polar33892256
4-Hydroxyenterodiol,4TMS,isomer #1C[Si](C)(C)OCC(CC1=CC=CC(O)=C1)C(CO[Si](C)(C)C)CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C12966.4Semi standard non polar33892256
4-Hydroxyenterodiol,4TMS,isomer #2C[Si](C)(C)OCC(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(CO)CC1=CC=CC(O[Si](C)(C)C)=C12912.9Semi standard non polar33892256
4-Hydroxyenterodiol,4TMS,isomer #3C[Si](C)(C)OCC(CC1=CC=CC(O[Si](C)(C)C)=C1)C(CO[Si](C)(C)C)CC1=CC=C(O[Si](C)(C)C)C(O)=C12874.2Semi standard non polar33892256
4-Hydroxyenterodiol,4TMS,isomer #4C[Si](C)(C)OCC(CC1=CC=CC(O[Si](C)(C)C)=C1)C(CO[Si](C)(C)C)CC1=CC=C(O)C(O[Si](C)(C)C)=C12845.3Semi standard non polar33892256
4-Hydroxyenterodiol,4TMS,isomer #5C[Si](C)(C)OCC(CC1=CC=CC(O[Si](C)(C)C)=C1)C(CO)CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C12922.7Semi standard non polar33892256
4-Hydroxyenterodiol,5TMS,isomer #1C[Si](C)(C)OCC(CC1=CC=CC(O[Si](C)(C)C)=C1)C(CO[Si](C)(C)C)CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C12886.8Semi standard non polar33892256
4-Hydroxyenterodiol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(CC1=CC=C(O)C(O)=C1)C(CO)CC1=CC=CC(O)=C13428.1Semi standard non polar33892256
4-Hydroxyenterodiol,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(CC(CO)C(CO)CC2=CC=CC(O)=C2)=CC=C1O3373.9Semi standard non polar33892256
4-Hydroxyenterodiol,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CO)C(CO)CC2=CC=CC(O)=C2)C=C1O3405.5Semi standard non polar33892256
4-Hydroxyenterodiol,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC(CC1=CC=CC(O)=C1)C(CO)CC1=CC=C(O)C(O)=C13427.7Semi standard non polar33892256
4-Hydroxyenterodiol,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC=CC(CC(CO)C(CO)CC2=CC=C(O)C(O)=C2)=C13359.4Semi standard non polar33892256
4-Hydroxyenterodiol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(CO)CC1=CC=CC(O)=C13580.2Semi standard non polar33892256
4-Hydroxyenterodiol,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OCC(CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)C(CO)CC1=CC=C(O)C(O)=C13532.1Semi standard non polar33892256
4-Hydroxyenterodiol,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C(CO)CC1=CC=CC(O)=C13539.4Semi standard non polar33892256
4-Hydroxyenterodiol,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC(CC1=CC=CC(O)=C1)C(CO[Si](C)(C)C(C)(C)C)CC1=CC=C(O)C(O)=C13610.7Semi standard non polar33892256
4-Hydroxyenterodiol,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC(CC1=CC=C(O)C(O)=C1)C(CO)CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C13535.8Semi standard non polar33892256
4-Hydroxyenterodiol,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC(CC1=CC=CC(O)=C1)C(CO)CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C13539.7Semi standard non polar33892256
4-Hydroxyenterodiol,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC=CC(CC(CO)C(CO)CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=C13475.7Semi standard non polar33892256
4-Hydroxyenterodiol,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CO)C(CO)CC2=CC=CC(O)=C2)C=C1O[Si](C)(C)C(C)(C)C3599.3Semi standard non polar33892256
4-Hydroxyenterodiol,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OCC(CC1=CC=CC(O)=C1)C(CO)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C13577.2Semi standard non polar33892256
4-Hydroxyenterodiol,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC=CC(CC(CO)C(CO)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=C13539.8Semi standard non polar33892256
4-Hydroxyenterodiol,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(CO)CC1=CC=CC(O)=C13739.8Semi standard non polar33892256
4-Hydroxyenterodiol,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OCC(CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)C(CO)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C13699.1Semi standard non polar33892256
4-Hydroxyenterodiol,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(CC1=CC=CC(O)=C1)C(CO[Si](C)(C)C(C)(C)C)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C13760.5Semi standard non polar33892256
4-Hydroxyenterodiol,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(CO)CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C13698.7Semi standard non polar33892256
4-Hydroxyenterodiol,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC(CC1=CC=CC(O)=C1)C(CO[Si](C)(C)C(C)(C)C)CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C13711.0Semi standard non polar33892256
4-Hydroxyenterodiol,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C(CO)CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C13638.5Semi standard non polar33892256
4-Hydroxyenterodiol,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC(CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)C(CO[Si](C)(C)C(C)(C)C)CC1=CC=C(O)C(O)=C13677.3Semi standard non polar33892256
4-Hydroxyenterodiol,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OCC(CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)C(CO)CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C13636.2Semi standard non polar33892256
4-Hydroxyenterodiol,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OCC(CC1=CC=CC(O)=C1)C(CO)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C13738.5Semi standard non polar33892256
4-Hydroxyenterodiol,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC=CC(CC(CO)C(CO)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)=C13708.3Semi standard non polar33892256
4-Hydroxyenterodiol,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(CC1=CC=CC(O)=C1)C(CO[Si](C)(C)C(C)(C)C)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C13890.8Semi standard non polar33892256
4-Hydroxyenterodiol,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(CO)CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C13852.9Semi standard non polar33892256
4-Hydroxyenterodiol,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC(CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)C(CO[Si](C)(C)C(C)(C)C)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C13878.8Semi standard non polar33892256
4-Hydroxyenterodiol,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC(CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)C(CO[Si](C)(C)C(C)(C)C)CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C13819.4Semi standard non polar33892256
4-Hydroxyenterodiol,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC(CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)C(CO)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C13849.5Semi standard non polar33892256
4-Hydroxyenterodiol,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)C(CO[Si](C)(C)C(C)(C)C)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C14011.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxyenterodiol GC-MS (Non-derivatized) - 70eV, Positivesplash10-05g0-0930000000-a88cf01284e68987e18f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxyenterodiol GC-MS (5 TMS) - 70eV, Positivesplash10-03di-1210019000-f9341f1296be2f3e670e2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxyenterodiol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxyenterodiol 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 - 4-Hydroxyenterodiol 10V, Negative-QTOFsplash10-014i-0079000000-b21a77d06ce42a86dd142017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyenterodiol 20V, Negative-QTOFsplash10-014r-0092000000-d51f36ad7bfa8b5bb26f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyenterodiol 40V, Negative-QTOFsplash10-0a4i-0590000000-94630618f04d6ddfb96b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyenterodiol 10V, Negative-QTOFsplash10-014j-0093000000-95242140621eb9b15a4e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyenterodiol 20V, Negative-QTOFsplash10-014i-0292000000-0871fbc86cdcb927ec8e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyenterodiol 40V, Negative-QTOFsplash10-014i-3918000000-f430205725b4e1f166802021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyenterodiol 10V, Positive-QTOFsplash10-0uxr-0229000000-c10037b425c3399713fe2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyenterodiol 20V, Positive-QTOFsplash10-0zna-0942000000-9c4137a833937840d0d12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyenterodiol 40V, Positive-QTOFsplash10-0629-3950000000-beaf12442d1a5643a9e02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyenterodiol 10V, Positive-QTOFsplash10-014j-0968000000-03b96b4c7805eb2b84a02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyenterodiol 20V, Positive-QTOFsplash10-0adi-1941000000-5c0c40bbb47a2a8778852021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyenterodiol 40V, Positive-QTOFsplash10-0a4i-3931000000-2e3d2ba75818846f9d132021-09-22Wishart 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 IDFDB029842
KNApSAcK IDNot Available
Chemspider ID35015218
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound54322089
PDB IDNot Available
ChEBI ID175080
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 ]