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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:30:56 UTC
Update Date2022-03-07 02:52:11 UTC
HMDB IDHMDB0029524
Secondary Accession Numbers
  • HMDB29524
Metabolite Identification
Common Name5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone
Description5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone, also known as HPH CPD, belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain. Based on a literature review a significant number of articles have been published on 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone.
Structure
Data?1582753431
Synonyms
ValueSource
5-Hydroxy-7-(4'-hydroxy-3'-methoxyphenyl)-1-phenyl-3-heptanoneHMDB
HPH CPDHMDB
Chemical FormulaC20H24O4
Average Molecular Weight328.4022
Monoisotopic Molecular Weight328.167459256
IUPAC Name5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenylheptan-3-one
Traditional Name5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenylheptan-3-one
CAS Registry Number79559-61-8
SMILES
COC1=C(O)C=CC(CCC(O)CC(=O)CCC2=CC=CC=C2)=C1
InChI Identifier
InChI=1S/C20H24O4/c1-24-20-13-16(9-12-19(20)23)8-11-18(22)14-17(21)10-7-15-5-3-2-4-6-15/h2-6,9,12-13,18,22-23H,7-8,10-11,14H2,1H3
InChI KeyJHJPDDBIHSFERA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassDiarylheptanoids
Sub ClassLinear diarylheptanoids
Direct ParentLinear diarylheptanoids
Alternative Parents
Substituents
  • Linear 1,7-diphenylheptane skeleton
  • Methoxyphenol
  • Fatty alcohol
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Monocyclic benzene moiety
  • Fatty acyl
  • Benzenoid
  • Beta-hydroxy ketone
  • Ketone
  • Secondary alcohol
  • Ether
  • Alcohol
  • Carbonyl group
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility81.49 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.024 g/LALOGPS
logP3.37ALOGPS
logP3.86ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)10.28ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity94 m³·mol⁻¹ChemAxon
Polarizability36.7 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]+178.0531661259
DarkChem[M-H]-180.44431661259
DeepCCS[M+H]+184.57930932474
DeepCCS[M-H]-182.22130932474
DeepCCS[M-2H]-215.17330932474
DeepCCS[M+Na]+190.67230932474
AllCCS[M+H]+183.932859911
AllCCS[M+H-H2O]+180.532859911
AllCCS[M+NH4]+187.032859911
AllCCS[M+Na]+187.932859911
AllCCS[M-H]-184.132859911
AllCCS[M+Na-2H]-184.632859911
AllCCS[M+HCOO]-185.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanoneCOC1=C(O)C=CC(CCC(O)CC(=O)CCC2=CC=CC=C2)=C14285.8Standard polar33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanoneCOC1=C(O)C=CC(CCC(O)CC(=O)CCC2=CC=CC=C2)=C12648.1Standard non polar33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanoneCOC1=C(O)C=CC(CCC(O)CC(=O)CCC2=CC=CC=C2)=C12812.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone,1TMS,isomer #1COC1=CC(CCC(O)CC(=O)CCC2=CC=CC=C2)=CC=C1O[Si](C)(C)C2890.0Semi standard non polar33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone,1TMS,isomer #2COC1=CC(CCC(CC(=O)CCC2=CC=CC=C2)O[Si](C)(C)C)=CC=C1O2768.3Semi standard non polar33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone,1TMS,isomer #3COC1=CC(CCC(O)CC(=CCC2=CC=CC=C2)O[Si](C)(C)C)=CC=C1O2935.6Semi standard non polar33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone,1TMS,isomer #4COC1=CC(CCC(O)C=C(CCC2=CC=CC=C2)O[Si](C)(C)C)=CC=C1O2880.7Semi standard non polar33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone,2TMS,isomer #1COC1=CC(CCC(CC(=O)CCC2=CC=CC=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C2814.1Semi standard non polar33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone,2TMS,isomer #2COC1=CC(CCC(O)CC(=CCC2=CC=CC=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C2959.2Semi standard non polar33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone,2TMS,isomer #3COC1=CC(CCC(O)C=C(CCC2=CC=CC=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C2898.4Semi standard non polar33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone,2TMS,isomer #4COC1=CC(CCC(CC(=CCC2=CC=CC=C2)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O2884.9Semi standard non polar33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone,2TMS,isomer #5COC1=CC(CCC(C=C(CCC2=CC=CC=C2)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O2839.4Semi standard non polar33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone,3TMS,isomer #1COC1=CC(CCC(CC(=CCC2=CC=CC=C2)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C2922.2Semi standard non polar33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone,3TMS,isomer #1COC1=CC(CCC(CC(=CCC2=CC=CC=C2)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C2741.5Standard non polar33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone,3TMS,isomer #2COC1=CC(CCC(C=C(CCC2=CC=CC=C2)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C2868.9Semi standard non polar33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone,3TMS,isomer #2COC1=CC(CCC(C=C(CCC2=CC=CC=C2)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C2685.7Standard non polar33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone,1TBDMS,isomer #1COC1=CC(CCC(O)CC(=O)CCC2=CC=CC=C2)=CC=C1O[Si](C)(C)C(C)(C)C3134.1Semi standard non polar33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone,1TBDMS,isomer #2COC1=CC(CCC(CC(=O)CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O3037.2Semi standard non polar33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone,1TBDMS,isomer #3COC1=CC(CCC(O)CC(=CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O3192.7Semi standard non polar33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone,1TBDMS,isomer #4COC1=CC(CCC(O)C=C(CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O3145.4Semi standard non polar33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone,2TBDMS,isomer #1COC1=CC(CCC(CC(=O)CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3279.8Semi standard non polar33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone,2TBDMS,isomer #2COC1=CC(CCC(O)CC(=CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3424.1Semi standard non polar33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone,2TBDMS,isomer #3COC1=CC(CCC(O)C=C(CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3375.1Semi standard non polar33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone,2TBDMS,isomer #4COC1=CC(CCC(CC(=CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O3384.9Semi standard non polar33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone,2TBDMS,isomer #5COC1=CC(CCC(C=C(CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O3327.0Semi standard non polar33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone,3TBDMS,isomer #1COC1=CC(CCC(CC(=CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3597.6Semi standard non polar33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone,3TBDMS,isomer #1COC1=CC(CCC(CC(=CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3318.5Standard non polar33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone,3TBDMS,isomer #2COC1=CC(CCC(C=C(CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3555.1Semi standard non polar33892256
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone,3TBDMS,isomer #2COC1=CC(CCC(C=C(CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3241.9Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-1910000000-1a6704522085172483e82017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone GC-MS (2 TMS) - 70eV, Positivesplash10-0a4i-5091400000-c19c382eae17ce05edcb2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone LC-ESI-qTof , Positive-QTOFsplash10-00kf-0900000000-5eba3c4dd56e227139c82017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone , positive-QTOFsplash10-001r-0900000000-8befb078a4555cc705f02017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone 10V, Positive-QTOFsplash10-03fr-0319000000-7075fdebc9f44d925f3a2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone 20V, Positive-QTOFsplash10-001i-1911000000-67de51e8be0aa90f62122015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone 40V, Positive-QTOFsplash10-0pel-2900000000-31e72a7d7d4559e96ce52015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone 10V, Positive-QTOFsplash10-03fr-0319000000-7075fdebc9f44d925f3a2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone 20V, Positive-QTOFsplash10-001i-1911000000-67de51e8be0aa90f62122015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone 40V, Positive-QTOFsplash10-0pel-2900000000-31e72a7d7d4559e96ce52015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone 10V, Negative-QTOFsplash10-004i-0309000000-aa606e7681d8b312d5252015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone 20V, Negative-QTOFsplash10-002b-0913000000-55e304339275d0e388442015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone 40V, Negative-QTOFsplash10-052b-3910000000-48526352d5868def726e2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone 10V, Negative-QTOFsplash10-004i-0309000000-aa606e7681d8b312d5252015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone 20V, Negative-QTOFsplash10-002b-0913000000-55e304339275d0e388442015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone 40V, Negative-QTOFsplash10-052b-3910000000-48526352d5868def726e2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone 10V, Positive-QTOFsplash10-01t9-0259000000-07e12ab2c81c302c8cc32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone 20V, Positive-QTOFsplash10-052f-2911000000-7b431461ae4cdb10cf0c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone 40V, Positive-QTOFsplash10-0a4r-1900000000-e760ecb2351c45a58fca2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone 10V, Negative-QTOFsplash10-004i-0309000000-e40de69fdcfd6c766f6e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone 20V, Negative-QTOFsplash10-056r-0938000000-50ae819651d9abb2e9782021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone 40V, Negative-QTOFsplash10-004i-2694000000-92e8ea7a7e1aa8d3bf842021-09-22Wishart 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 IDFDB000664
KNApSAcK IDNot Available
Chemspider ID4476840
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5318228
PDB IDNot Available
ChEBI ID1030794
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1810181
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.. .