Record Information
Version1.0
Creation date2015-10-09 22:30:04 UTC
Update date2017-01-19 02:36:20 UTC
FoodComEx IDPC000345
FoodDB RecordFDB021970
Chemical Information
Name16beta-Hydroxyestradiol
DescriptionA hydroxylated metabolite of estradiol or estrone that has a hydroxyl group at C3-beta, 16-alpha, and 17-beta position. Estriol is a major urinary estrogen. During pregnancy, large amount of estriol is produced by the placenta. Isomers with inversion of the hydroxyl group or groups are called epiestriol. [HMDB]
CAS Number547-81-9
Structure
Thumb
Synonyms
SynonymSource
16-epi-Estriolhmdb
16-Epiestratriolhmdb
16-Epiestriolhmdb
16b-Hydroxyestradiolhmdb
16b,17b-Estriolhmdb
Actriolhmdb
Epiestriolhmdb
Estra-1,3,5(10)-triene-3,16b,17-triolhmdb
Estra-1,3,5(10)-triene-3,16b,17b-triolhmdb
Chemical FormulaC18H24O3
IUPAC name(1S,10R,11S,13S,14R,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,13,14-triol
InChI IdentifierInChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,17+,18+/m1/s1
InChI KeyPROQIPRRNZUXQM-ZMSHIADSSA-N
Isomeric SMILES[H][C@@]12C[C@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
Average Molecular Weight288.3814
Monoisotopic Molecular Weight288.172544634
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 AvailableProduction upon request, up to 1 g
Delivery TimeNot Available
Storage Formsolid
Storage Conditions-80°C
StabilityNot Available
PurityNot Available
Spectra
Spectral Data Upon RequestNot Available
Provider Information
Contact NameContact InstitutionContact Email
Rosa Vazquez Fresnovazquezf@ualberta.ca
Commercial Vendors
AKSci X2087
Toronto Research Chemicals E586500
Toronto Research Chemicals E586501