Back to Compounds

Estradiol (PC000137)

Record Information
Version1.0
Creation date2015-10-09 22:28:46 UTC
Update date2017-01-19 02:36:14 UTC
FoodComEx IDPC000137
FoodDB RecordFDB000362
Chemical Information
NameEstradiol
DescriptionGrowth promoter for livestock. Permitted in the USA Estradiol (E2 or 17?-estradiol, also oestradiol) is a sex hormone. Estradiol is found in common bean and pomegranate.
CAS Number50-28-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(+)-3,17b-Estradiolbiospider
(+)-3,17beta-Estradiolbiospider
(17b)-Estra-1,3,5(10)-triene-3,17-diolbiospider
(17beta)-Estra-1,3,5(10)-triene-3,17-diolbiospider
(17beta)-Estra-1(10),2,4-triene-3,17-diolbiospider
(17β)-estra-1,3,5(10)-triene-3,17-diolGenerator
1,3,5-Estratriene-3,17-beta-diolbiospider
1,3,5-Estratriene-3,17β-diolbiospider
1,3,5,(10)-Estratrien-3,17β-diolbiospider
13b-Methyl-1,3,5(10)-gonatriene-3,17b-olHMDB
17-beta-Estra-1,3,5(10)-triene-3,17-diolbiospider
17-beta-Estradiolbiospider
17-beta-Oestra-1,3,5(10)-triene-3,17-diolbiospider
17-beta-OH-Estradiolbiospider
17-beta-OH-Oestradiolbiospider
17β-Estra-1,3,5(10)-triene-3,17-diolbiospider
17β-Estradiolbiospider
17β-Oestra-1,3,5(10)-triene-3,17-diolbiospider
17β-Oestradiolbiospider
17b OestradiolGenerator
17b-Estra-1,3,5(10)-triene-3,17-diolGenerator
17b-Estradiolbiospider
17b-Oestradiolbiospider
17beta OestradiolChEBI
17beta-Estra-1,3,5(10)-triene-3,17-diolbiospider
17beta-Estradiolbiospider
17beta-Oestra-1,3,5(10)-triene-3,17-diolbiospider
17beta-Oestradiolbiospider
17β oestradiolGenerator
17β-estra-1,3,5(10)-triene-3,17-diolGenerator
17β-estradiolGenerator
17β-oestradiolGenerator
3,17-β-Oestradiolbiospider
3,17-beta-Dihydroxy-1,3,5(10)-oestratrienebiospider
3,17-beta-Dihydroxyestra-1,3,5(10)-trienebiospider
3,17-beta-Dihydroxyoestra-1,3,5-trienebiospider
3,17-beta-Estradiolbiospider
3,17-beta-Oestradiolbiospider
3,17-EpidihydroxyestratrieneHMDB
3,17β-Dihydroxy-1, 3,5(10)-oestratrienebiospider
3,17β-Dihydroxy-1,3,5(10)-estratrienebiospider
3,17β-Dihydroxy-1,3,5(10)-oestratrienebiospider
3,17β-Dihydroxyestra-1,3,5-trienebiospider
3,17β-Dihydroxyestra-1,3,5(10)-trienebiospider
3,17β-Dihydroxyoestra-1,3,5-trienebiospider
3,17β-Estradiolbiospider
3,17b-Dihydroxyestra-1,3,5(10)-trienebiospider
3,17b-Estradiolbiospider
3,17beta-Dihydroxyestra-1,3,5-trienebiospider
3,17beta-Dihydroxyestra-1,3,5(10)-trienebiospider
3,17beta-Dihydroxyoestra-1,3,5-trienebiospider
3,17beta-Estradiolbiospider
AerodiolHMDB
AgofollinHMDB
AltradHMDB
AmnestrogenHMDB
AquadiolHMDB
b-EstradiolGenerator
BardiolHMDB
beta-EstradiolChEBI
cis-Estradiolbiospider
cis-Oestradiolbiospider
ClimadermHMDB
ClimaraHMDB
CompudoseHMDB
CorpagenHMDB
D-3,17-beta-Estradiolbiospider
D-3,17-beta-Oestradiolbiospider
D-3,17β-Estradiolbiospider
D-3,17β-Oestradiolbiospider
D-3,17beta-Estradiolbiospider
D-3,17beta-Oestradiolbiospider
D-Estradiolbiospider
D-Oestradiolbiospider
delta-EstradiolHMDB
delta-OestradiolHMDB
DermestrilHMDB
dihydro-TheelinHMDB
Dihydrofollicular hormoneHMDB
DihydrofolliculinHMDB
DihydromenformonHMDB
DihydrotheelinHMDB
DihydroxyestrinHMDB
DimenformonHMDB
DiogynHMDB
DiogynetsHMDB
DivigelHMDB
EncoreHMDB
Epiestriol 50HMDB
Estra-1,3,5(10)-triene-3,17b-diolHMDB
EstraceHMDB
Estraderm ttsHMDB
Estradiol-17-betaHMDB
Estradiol-17bGenerator
Estradiol-17betaChEBI
Estradiol-17βGenerator
Estradiol, INN, USANdb_source
EstradotHMDB
EstraldineHMDB
Estring vaginal ringHMDB
EstroclimHMDB
Estroclim 50HMDB
EstrogelHMDB
Estrogel hbfHMDB
EstroviteHMDB
EvorelHMDB
FemestralHMDB
FemogenHMDB
FollicyclinHMDB
GelestraHMDB
GinosedolHMDB
GynergonHMDB
GynoestrylHMDB
LamdiolHMDB
MacrodiolHMDB
MenorestHMDB
NordicolHMDB
OesclimHMDB
OestergonHMDB
Oestra-1,3,5(10)-triene-3,17-beta-diolbiospider
Oestra-1,3,5(10)-triene-3,17β-diolbiospider
Oestra-1,3,5(10)-triene-3,17b-diolbiospider
Oestra-1,3,5(10)-triene-3,17beta-diolbiospider
OestradiolHMDB
Oestradiol, BANdb_source
OestrogelHMDB
OestroglandolHMDB
OvahormonHMDB
OvasterolHMDB
OvastevolHMDB
OvocyclinHMDB
OvocylinHMDB
PerlatanolHMDB
PrimofolHMDB
ProfoliolHMDB
Profoliol bHMDB
ProgynonHMDB
Progynon dhHMDB
Sandrena 1HMDB
SyndiolHMDB
SystenHMDB
VivelleHMDB
ZumenonHMDB
β-estradiolGenerator
Chemical FormulaC18H24O2
IUPAC name(1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,14-diol
InChI IdentifierInChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
InChI KeyVOXZDWNPVJITMN-ZBRFXRBCSA-N
Isomeric SMILES[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
Average Molecular Weight272.382
Monoisotopic Molecular Weight272.177630012
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
  • 17-hydroxysteroid
  • Hydroxysteroid
  • 3-hydroxysteroid
  • Phenanthrene
  • Tetralin
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Cyclic alcohol
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
PropertyValueReference
Experimental logP4.01HANSCH,C ET AL. (1995)
Experimental Water Solubility0.0036 mg/mL at 27 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Melting PointMp 178°DFC
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 100 mg
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 H061
AKSci J10189
AKSci J93754
AKSci HMDB0000151
Cayman Chemical 10006315
Glentham GP9683
MetaSci HMDB0000151
Toronto Research Chemicals E888000