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Estrone (PC001187)

Record Information
Version1.0
Creation date2018-05-02 12:15:48 UTC
Update date2018-05-04 14:23:34 UTC
FoodComEx IDPC001187
FoodDB RecordFDB012798
Chemical Information
NameEstrone
DescriptionA trace constituent of plant tissues, e.g. seeds of date (Phoenix dactylifera) and pomegranate (Punica granatum). Estrone is found in many foods, some of which are cauliflower, sweet rowanberry, carrot, and coconut.
CAS Number53-16-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(+)-Estronemanual
1,3,5-Estratrien-3-ol-17-onebiospider
1,3,5-Oestratrien-3-ol-17-onebiospider
1,3,5(10)-Estratrien-3-ol-17-onebiospider
1,3,5(10)-Oestratrien-3-ol-17-onebiospider
3-Hydroxy-1,3,5(10)-estratrien-17-onebiospider
3-Hydroxy-1,3,5(10)-oestratrien-17-onebiospider
3-Hydroxy-17-keto-estra-1,3,5-trieneHMDB
3-hydroxy-estra-1,3,5(10)-trien-17-onebiospider
3-Hydroxy-oestra-1,3,5(10)-trien-17-onebiospider
3-Hydroxyestra-1,3,5(10)-17-onebiospider
3-Hydroxyestra-1,3,5(10)-trien-17-oneHMDB
3-Hydroxyestra-1,3,5(10)-trien-17-one, 9CIdb_source
3-Hydroxyestra-1,3,5(10)-triene-17-onebiospider
3-Hydroxyestra-1(10),2,4-trien-17-onebiospider
3-Hydroxyoestra-1,3,5(10)-trien-17-onebiospider
5(10)-estratrien-17-onebiospider
D1,3,5(10)-Estratrien-3-ol-17-oneHMDB
Estra-1,3,5(10)-trien-17-one, 3-hydroxy-biospider
Estra-1(10),2,4-trien-17-one, 3-hydroxy-biospider
Estrone (usan)biospider
Estrusolbiospider
Follestrinebiospider
Follestrolbiospider
Follicular hormonedb_source
Folliculinbiospider
Hormovarinebiospider
Oestrindb_source
OestroneChEBI
Oestrone, BANdb_source
Ovifollinbiospider
Solliculinbiospider
Chemical FormulaC18H22O2
IUPAC name(1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-one
InChI IdentifierInChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
InChI KeyDNXHEGUUPJUMQT-CBZIJGRNSA-N
Isomeric SMILES[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
Average Molecular Weight270.3661
Monoisotopic Molecular Weight270.161979948
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
  • Hydroxysteroid
  • 17-oxosteroid
  • Oxosteroid
  • Phenanthrene
  • Tetralin
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Ketone
  • Carbonyl group
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
PropertyValueReference
Experimental logP3.13HANSCH,C ET AL. (1995)
Experimental Water Solubility0.03 mg/mL at 25 oCMERCK INDEX (1996)
Melting PointMp 259°DFC
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 H064
AKSci J90629
Cayman Chemical 10006485
MetaSci HMDB0000145
Sigma-Aldrich HMDB0000145
Toronto Research Chemicals E889050