FComEx: Estrone (PC000361)

Record Information

Version

1.0

Creation date

2015-10-09 22:30:09 UTC

Update date

2017-01-19 02:36:20 UTC

FoodComEx ID

PC000361

FoodDB Record

FDB012798

Chemical Information

Name

Estrone

Description

A 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 Number

53-16-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
(+)-Estrone	manual
1,3,5-Estratrien-3-ol-17-one	biospider
1,3,5-Oestratrien-3-ol-17-one	biospider
1,3,5(10)-Estratrien-3-ol-17-one	biospider
1,3,5(10)-Oestratrien-3-ol-17-one	biospider
3-Hydroxy-1,3,5(10)-estratrien-17-one	biospider
3-Hydroxy-1,3,5(10)-oestratrien-17-one	biospider
3-Hydroxy-17-keto-estra-1,3,5-triene	HMDB
3-hydroxy-estra-1,3,5(10)-trien-17-one	biospider
3-Hydroxy-oestra-1,3,5(10)-trien-17-one	biospider
3-Hydroxyestra-1,3,5(10)-17-one	biospider
3-Hydroxyestra-1,3,5(10)-trien-17-one	HMDB
3-Hydroxyestra-1,3,5(10)-trien-17-one, 9CI	db_source
3-Hydroxyestra-1,3,5(10)-triene-17-one	biospider
3-Hydroxyestra-1(10),2,4-trien-17-one	biospider
3-Hydroxyoestra-1,3,5(10)-trien-17-one	biospider
5(10)-estratrien-17-one	biospider
D1,3,5(10)-Estratrien-3-ol-17-one	HMDB
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
Estrusol	biospider
Follestrine	biospider
Follestrol	biospider
Follicular hormone	db_source
Folliculin	biospider
Hormovarine	biospider
Oestrin	db_source
Oestrone	ChEBI
Oestrone, BAN	db_source
Ovifollin	biospider
Solliculin	biospider

Chemical Formula

C18H22O2

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 Identifier

InChI=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 Key

DNXHEGUUPJUMQT-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 Weight

270.3661

Monoisotopic Molecular Weight

270.161979948

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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Estrane steroids

Direct Parent

Estrogens and derivatives

Alternative Parents