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Estriol (PC001186)

Record Information
Version1.0
Creation date2018-05-02 12:15:16 UTC
Update date2018-05-04 14:23:38 UTC
FoodComEx IDPC001186
FoodDB RecordFDB006781
Chemical Information
NameEstriol
DescriptionEstriol (also oestriol) is one of the three main estrogens produced by the human body. Estriol is found in common bean and pomegranate.
CAS Number50-27-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(16α,17β)-Estra-1,3,5(10)-triene-3,16,17-triolbiospider
(16α,17β)-Oestra-1,3,5(10)-triene-3,16,17-triolbiospider
(16a,17b)-Estra-1,3,5(10)-triene-3,16,17-triolGenerator
(16alpha,17beta)-Estra-1,3,5(10)-triene-3,16,17-triolbiospider
(16alpha,17beta)-Oestra-1,3,5(10)-triene-3,16,17-triolbiospider
(16α,17β)-estra-1,3,5(10)-triene-3,16,17-triolGenerator
1,3,5(10)-Estratrien-3,16α,17β-triolbiospider
1,3,5(10)-Estratriene-3,16-a,17b-triolGenerator
1,3,5(10)-Estratriene-3,16-alpha,17beta-triolbiospider
1,3,5(10)-Estratriene-3,16-α,17β-triolGenerator
1,3,5(10)-Estratriene-3,16,17-Triolbiospider
1,3,5(10)-Estratriene-3,16α,17β-Triolbiospider
1,3,5(10)-Estratriene-3,16alpha,17beta-triolbiospider
13b-Methyl-1,3,5(10)-gonatriene-3,16a,17b-triolHMDB
16-alpha-Hydroxyestradiolbiospider
16-alpha-Hydroxyoestradiolbiospider
16-alpha,17-beta-Estriolbiospider
16-alpha,17-beta-Oestriolbiospider
16-hydroxyestradiolbiospider
16α-Estriolbiospider
16α-Hydroxy-17β-estradiolbiospider
16α-Hydroxyestradiolbiospider
16α-Hydroxyoestradiolbiospider
16α,17β-Estriolbiospider
16α,17β-Oestriolbiospider
16a-Estriolbiospider
16a-Hydroxyestradiolbiospider
16a,17b-Estriolbiospider
16alpha-Hydroxy-17beta-estradiolbiospider
16alpha-Hydroxyestradiolbiospider
16alpha-Hydroxyoestradiolbiospider
16alpha,17beta-Estriolbiospider
16alpha,17beta-Oestriolbiospider
16α-hydroxyestradiolGenerator
3,16-α,17-β-Oestriolbiospider
3,16-α,17-β-Trihydroxyoestra-1,3,5(10)-trienebiospider
3,16-alpha,17-beta-Estriolbiospider
3,16-alpha,17-beta-Oestriolbiospider
3,16-alpha,17-beta-Trihydroxy-delta-1,3,5-estratrienebiospider
3,16-alpha,17-beta-Trihydroxy-delta-1,3,5-oestratrienebiospider
3,16-alpha,17-beta-Trihydroxyestra-1,3,5(10)-trienebiospider
3,16-alpha,17-beta-Trihydroxyoestra-1,3,5(10)-trienebiospider
3,16α,17β-Estriolbiospider
3,16α,17β-Trihydroxy-1,3,5(10)-estratrienebiospider
3,16α,17β-Trihydroxyestra-1,3,5(10)-trienebiospider
3,16a,17b-Estriolbiospider
3,16a,17b-Trihydroxy-delta(1,3,5)-estratrieneGenerator
3,16a,17b-Trihydroxy-δ(1,3,5)-estratrieneGenerator
3,16a,17b-Trihydroxyestra-1,3,5(10)-trienebiospider
3,16alpha,17beta-Estriolbiospider
3,16alpha,17beta-Trihydroxy-1,3,5(10)-estratrienebiospider
3,16alpha,17beta-Trihydroxy-Delta(1,3,5)-estratrieneChEBI
3,16alpha,17beta-Trihydroxyestra-1,3,5(10)-trienebiospider
3,16α,17β-trihydroxy-δ(1,3,5)-estratrieneGenerator
Aacifeminebiospider
Colpogynbiospider
ColpovisterHMDB
DestriolHMDB
Deuslon aHMDB
Deuslon-aChEBI
Estra-1,3,5(10)-trien-3,16α,17β-triolbiospider
Estra-1,3,5(10)-trien-3,16alpha,17beta-triolbiospider
Estra-1,3,5(10)-triene-3,16,17-triol, (16α,17β)-biospider
Estra-1,3,5(10)-triene-3,16,17-triol, (16alpha,17beta)-biospider
Estra-1,3,5(10)-triene-3,16α,17β-triolbiospider
Estra-1,3,5(10)-triene-3,16a,17b-triolbiospider
Estra-1,3,5(10)-triene-3,16alpha,17beta-triolbiospider
Estratriolbiospider
Estrielbiospider
Estriolmanual
Follicular hormone hydratebiospider
Gynaesanbiospider
Gynasanbiospider
HemostyptanonHMDB
Holin vbiospider
Hormomedbiospider
Incurinbiospider
Klimax ebiospider
Klimoralbiospider
Oekolpbiospider
Oestra-1,3,5(10)-triene-3,16-alpha,17-beta-triolbiospider
Oestra-1,3,5(10)-triene-3,16α, 17β-triolbiospider
Oestra-1,3,5(10)-triene-3,16alpha,17beta-triolbiospider
Oestratriolbiospider
Oestriolbiospider
OestriolumHMDB
OrestinHMDB
OrgastyptinHMDB
ortho-GynestHMDB
Overstinbiospider
Ovesterinbiospider
Ovestinbiospider
Ovestinonbiospider
Ovestrionbiospider
Ovo-vincesHMDB
Theelolbiospider
Tridestrinbiospider
Trihydroxyestrinbiospider
Trihydroxyoestrinbiospider
Triovexbiospider
Chemical FormulaC18H24O3
IUPAC name(1S,10R,11S,13R,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-ZXXIGWHRSA-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
Description Belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassEstrane steroids
Direct ParentEstrogens and derivatives
Alternative Parents
Substituents
  • Estrogen-skeleton
  • 3-hydroxysteroid
  • 17-hydroxysteroid
  • 16-hydroxysteroid
  • 16-alpha-hydroxysteroid
  • Hydroxysteroid
  • Phenanthrene
  • Tetralin
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Cyclic alcohol
  • Secondary alcohol
  • 1,2-diol
  • Polyol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
PropertyValueReference
Experimental logP2.45HANSCH,C ET AL. (1995)
Experimental Water SolubilityNot Available
Melting Point282 oC
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 ConditionsRT
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
AKSci H065
AKSci J10208
AKSci J93755
Cayman Chemical 10006484
MetaSci HMDB0000153
Tokyo Chemical Industry HMDB0000153
Toronto Research Chemicals E888960