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Record Information
Version4.0
StatusPredicted
Creation Date2017-09-16 18:48:00 UTC
Update Date2019-11-12 17:22:05 UTC
HMDB IDHMDB0129684
Secondary Accession NumbersNone
Metabolite Identification
Common Name[(2-{2-[2-(2,4-dihydroxyphenyl)-7-hydroxy-8-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-3-yl]ethylidene}-6-methylhept-5-en-1-yl)oxy]sulfonic acid
Description[(2-{2-[2-(2,4-dihydroxyphenyl)-7-hydroxy-8-(3-methylbut-2-en-1-yl)-4-oxo-4h-chromen-3-yl]ethylidene}-6-methylhept-5-en-1-yl)oxy]sulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-(2,4-dihydroxyphenyl)-7-hydroxy-3-[4-hydroxy-3-(4-methylpent-3-en-1-yl)but-2-en-1-yl]-8-(3-methylbut-2-en-1-yl)-4h-chromen-4-one. It is generated by Sulfotransferase family cytosolic 2B member 1 (O00204) and Sulfotransferase enzymes via a sulfation-of-primary-alcohol reaction. This sulfation-of-primary-alcohol occurs in humans.
Structure
Data?1563875549
Synonyms
ValueSource
[(2-{2-[2-(2,4-dihydroxyphenyl)-7-hydroxy-8-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-3-yl]ethylidene}-6-methylhept-5-en-1-yl)oxy]sulfonateGenerator
[(2-{2-[2-(2,4-dihydroxyphenyl)-7-hydroxy-8-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-3-yl]ethylidene}-6-methylhept-5-en-1-yl)oxy]sulphonateGenerator
[(2-{2-[2-(2,4-dihydroxyphenyl)-7-hydroxy-8-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-3-yl]ethylidene}-6-methylhept-5-en-1-yl)oxy]sulphonic acidGenerator
Chemical FormulaC30H34O9S
Average Molecular Weight570.65
Monoisotopic Molecular Weight570.192353849
IUPAC Name{[(2Z)-2-{2-[2-(2,4-dihydroxyphenyl)-7-hydroxy-8-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-3-yl]ethylidene}-6-methylhept-5-en-1-yl]oxy}sulfonic acid
Traditional Name[(2Z)-2-{2-[2-(2,4-dihydroxyphenyl)-7-hydroxy-8-(3-methylbut-2-en-1-yl)-4-oxochromen-3-yl]ethylidene}-6-methylhept-5-en-1-yl]oxysulfonic acid
CAS Registry NumberNot Available
SMILES
[H]C(CC1=C(OC2=C(C=CC(O)=C2CC=C(C)C)C1=O)C1=C(O)C=C(O)C=C1)=C(CCC=C(C)C)COS(O)(=O)=O
InChI Identifier
InChI=1S/C30H34O9S/c1-18(2)6-5-7-20(17-38-40(35,36)37)9-12-24-28(34)25-14-15-26(32)22(11-8-19(3)4)29(25)39-30(24)23-13-10-21(31)16-27(23)33/h6,8-10,13-16,31-33H,5,7,11-12,17H2,1-4H3,(H,35,36,37)/b20-9-
InChI KeyDOEVFODFTHXVBK-UKWGHVSLSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 8-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 8-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavones
Direct Parent8-prenylated flavones
Alternative Parents
Substituents
  • 8-prenylated flavone
  • 3-prenylated flavone
  • 4'-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Hydroxyflavonoid
  • Chromone
  • Aromatic monoterpenoid
  • Benzopyran
  • Bicyclic monoterpenoid
  • Monoterpenoid
  • 1-benzopyran
  • Resorcinol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Pyranone
  • Monocyclic benzene moiety
  • Benzenoid
  • Sulfuric acid ester
  • Alkyl sulfate
  • Sulfate-ester
  • Pyran
  • Sulfuric acid monoester
  • Organic sulfuric acid or derivatives
  • Heteroaromatic compound
  • Organoheterocyclic compound
  • Oxacycle
  • Organic oxide
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.34ALOGPS
logP5.83ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)-1.8ChemAxon
pKa (Strongest Basic)-5.4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area150.59 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity156.28 m³·mol⁻¹ChemAxon
Polarizability59.85 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00vi-5010095000-cd02307b851f866a4580Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pbi-2110980000-30e5f1cf6818396e7201Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-1011290000-e6b04afe2e7d142bb72bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0l6r-6303930000-85bd4628462a13349fd1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pbj-6639420000-553ffbd583599f172fb6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-1000190000-5ce1d2c0ecffc8bc5fbcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06ds-4001970000-95ccd23ca34bc4b2951bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a5a-9503720000-271e5ffadb511b6f959fSpectrum
Biological Properties
Cellular LocationsNot Available
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
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131835922
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Djoumbou Feunang, Yannick (2017). Cheminformatics Tools for Enabling Metabolomics, 2017 (PhD thesis). University of Alberta.