Record Information
Version1.0
Creation date2018-05-02 11:55:22 UTC
Update date2018-05-04 14:26:09 UTC
FoodComEx IDPC001167
FoodDB RecordFDB023786
Chemical Information
Name4-Hydroxyestrone
DescriptionA human metabolite taken as a putative food compound of mammalian origin [HMDB]
CAS Number3131-23-5
Structure
Thumb
Synonyms
SynonymSource
1,3,5(10)-estratriene-3,4-diol-17-onehmdb
3,4-dihydroxy-1,3,5(10)-estratrien-17-onehmdb
3,4-dihydroxy-estra-1,3,5(10)-trien-17-onehmdb
3,4-Dihydroxyestra-1,3,5(10)-trien-17-onehmdb
4-hydroxy catechol estrogenhmdb
4OHEshmdb
estra-1,3,5(10)-triene-3,4-diol-17-onehmdb
Chemical FormulaC18H22O3
IUPAC name(15R)-5,6-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-14-one
InChI IdentifierInChI=1S/C18H22O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,19,21H,2-3,5,7-9H2,1H3/t11?,12?,14?,18-/m1/s1
InChI KeyXQZVQQZZOVBNLU-KQWCVQSUSA-N
Isomeric SMILESC[C@@]12CCC3C(CCC4=C3C=CC(O)=C4O)C1CCC2=O
Average Molecular Weight286.3655
Monoisotopic Molecular Weight286.15689457
Chemical Taxonomy
ClassificationNot classified
Physico-Chemical Properties - Experimental
PropertyValueReference
Experimental logPNot Available
Experimental Water SolubilityNot Available
Melting PointNot Available
Foods of Origin
FoodContent Range AverageReference
FoodReference
Production Data
Production Methodcommercial
Production Method ReferenceNot Available
Production Method Reference FileNot Available
Quantity Available1 to 2 mg
Delivery Time2 weeks
Storage Formpowder
Storage Conditions-80°C
StabilityNot Available
Purityunknown
Spectra
Spectral Data Upon RequestNot Available
Provider Information
Contact NameContact InstitutionContact Email
Augustin ScalbertInternational Agency for Research on Cancer (IARC), Biomarkers Group, 150 cours Albert Thomas, Lyon, FR, 69372scalberta@iarc.fr
Commercial Vendors
Toronto Research Chemicals H941950