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Record Information
Version4.0
StatusPredicted
Creation Date2017-09-17 20:46:01 UTC
Update Date2019-11-12 17:22:40 UTC
HMDB IDHMDB0133225
Secondary Accession NumbersNone
Metabolite Identification
Common Name[4-(3-{2,4-dihydroxy-5-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]phenyl}-2-hydroxy-3-oxopropyl)-2-(3-methylbut-2-en-1-yl)phenyl]oxidanesulfonic acid
Description[4-(3-{2,4-dihydroxy-5-[(2e)-4-hydroxy-3-methylbut-2-en-1-yl]phenyl}-2-hydroxy-3-oxopropyl)-2-(3-methylbut-2-en-1-yl)phenyl]oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 1-{2,4-dihydroxy-5-[(2e)-4-hydroxy-3-methylbut-2-en-1-yl]phenyl}-2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propan-1-one. It is generated by Sulfotransferase 1A3 (P0DMM9) and Sulfotransferase enzymes via a -4-O-sulfation-of-phenolic-compound reaction. This -4-O-sulfation-of-phenolic-compound occurs in humans.
Structure
Data?1563876029
Synonyms
ValueSource
[4-(3-{2,4-dihydroxy-5-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]phenyl}-2-hydroxy-3-oxopropyl)-2-(3-methylbut-2-en-1-yl)phenyl]oxidanesulfonateGenerator
[4-(3-{2,4-dihydroxy-5-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]phenyl}-2-hydroxy-3-oxopropyl)-2-(3-methylbut-2-en-1-yl)phenyl]oxidanesulphonateGenerator
[4-(3-{2,4-dihydroxy-5-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]phenyl}-2-hydroxy-3-oxopropyl)-2-(3-methylbut-2-en-1-yl)phenyl]oxidanesulphonic acidGenerator
Chemical FormulaC25H30O9S
Average Molecular Weight506.57
Monoisotopic Molecular Weight506.16105372
IUPAC Name[4-(3-{2,4-dihydroxy-5-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]phenyl}-2-hydroxy-3-oxopropyl)-2-(3-methylbut-2-en-1-yl)phenyl]oxidanesulfonic acid
Traditional Name[4-(3-{2,4-dihydroxy-5-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]phenyl}-2-hydroxy-3-oxopropyl)-2-(3-methylbut-2-en-1-yl)phenyl]oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
[H]\C(CC1=CC(C(=O)C(O)CC2=CC(CC=C(C)C)=C(OS(O)(=O)=O)C=C2)=C(O)C=C1O)=C(\C)CO
InChI Identifier
InChI=1S/C25H30O9S/c1-15(2)4-7-19-10-17(6-9-24(19)34-35(31,32)33)11-23(29)25(30)20-12-18(8-5-16(3)14-26)21(27)13-22(20)28/h4-6,9-10,12-13,23,26-29H,7-8,11,14H2,1-3H3,(H,31,32,33)/b16-5+
InChI KeyOKLQGNYGFSLJBK-FZSIALSZSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassLinear 1,3-diarylpropanoids
Sub ClassChalcones and dihydrochalcones
Direct Parent2'-Hydroxy-dihydrochalcones
Alternative Parents
Substituents
  • 2'-hydroxy-dihydrochalcone
  • Cinnamylphenol
  • Alkyl-phenylketone
  • Phenylsulfate
  • Butyrophenone
  • Arylsulfate
  • Phenylketone
  • Phenoxy compound
  • Resorcinol
  • Aryl ketone
  • Aryl alkyl ketone
  • Benzoyl
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Acyloin
  • Sulfuric acid ester
  • Benzenoid
  • Sulfuric acid monoester
  • Monocyclic benzene moiety
  • Sulfate-ester
  • Alpha-hydroxy ketone
  • Vinylogous acid
  • Organic sulfuric acid or derivatives
  • Ketone
  • Secondary alcohol
  • Organic oxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Primary alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP0.85ALOGPS
logP2.68ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)-1.8ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area161.59 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity133.47 m³·mol⁻¹ChemAxon
Polarizability52.13 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-000f-6191024000-a6e81955c7888ffdda0fSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0abc-1290300000-0d0871de7e23283134fcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-1220930000-febfc184bacabedd8d1cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-6161900000-f00f5832424f9c2bab4cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0abi-6920000000-9a6a4e87ec828175cd08Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0132390000-07f6588fbef75238cf57Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bvl-1593710000-1e2b1b5ca83272b07911Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000x-4951200000-0f40e2b3943acd7b2a1dSpectrum
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 Compound131837165
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.