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Record Information
Version4.0
StatusPredicted
Creation Date2017-09-17 00:52:49 UTC
Update Date2019-07-23 09:54:38 UTC
HMDB IDHMDB0130669
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-phenyl-1-(2,4,6-trihydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
Description3-phenyl-1-(2,4,6-trihydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one. It is generated by Dehydroxylase enzyme via a -4p-dehydroxylation-of-substituted-benzene reaction. This -4p-dehydroxylation-of-substituted-benzene occurs in human gut microbiota.
Structure
Data?1563875678
SynonymsNot Available
Chemical FormulaC17H16O6
Average Molecular Weight316.309
Monoisotopic Molecular Weight316.094688235
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILESNot Available
InChI Identifier
InChI=1S/C17H16O6/c1-22-16-13(19)12(14(20)17(23-2)15(16)21)11(18)9-8-10-6-4-3-5-7-10/h3-9,19-21H,1-2H3
InChI KeyXLKQAUGFBBOHDD-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
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 PropertiesNot Available
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ikc-3595000000-65784f6748b90ea4a685JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0129000000-a8cdbccc646398fb04a1JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02t9-1595000000-7e02b519b25362ebd88aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udl-2900000000-2a9644913559570bcffbJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0219000000-4e21357702c8d9fe229cJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014r-0952000000-209f9053284dd14943abJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0g4i-4920000000-59746a0cff066d00754cJSpectraViewer | MoNA
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 CompoundNot Available
PDB IDNot Available
ChEBI 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.

Enzymes

General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:
UGT1A1
Uniprot ID:
P22309
Molecular weight:
59590.91
Reactions
3-phenyl-1-(2,4,6-trihydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one → 6-[3,5-dihydroxy-2,4-dimethoxy-6-(3-phenylprop-2-enoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
3-phenyl-1-(2,4,6-trihydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one → 6-[3,5-dihydroxy-2,6-dimethoxy-4-(3-phenylprop-2-enoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic aciddetails