KEGG   COMPOUND: C00951Help
Entry
C00951                      Compound                               

Name
Estradiol-17beta;
Estradiol;
beta-Estradiol
Formula
C18H24O2
Exact mass
272.1776
Mol weight
272.382
Structure
Mol fileKCF fileDB searchJmolKegDraw
Remark
Same as: 
Reaction
Pathway
Steroid hormone biosynthesis
Metabolic pathways
Ovarian steroidogenesis
Estrogen signaling pathway
Prolactin signaling pathway
Endocrine and other factor-regulated calcium reabsorption
Pathways in cancer
Prostate cancer
Progesterone, androgen and estrogen receptor agonists/antagonists
Enzyme
1.1.1.51        1.1.1.62        1.14.14.1       1.14.14.14      
1.14.99.11      2.4.1.17        2.8.2.15
Brite
Compounds with biological roles [BR:br08001]
 Steroids
  18-Carbon atoms
   Estrane and derivatives
    C00951  Estradiol-17beta
 Hormones and transmitters
  Steroid hormones
   Estrogens
    C00951  Estradiol-17beta
Lipids [BR:br08002]
 ST  Sterol Lipids
  ST02 Steroids
   ST0201 C18 steroids (estrogens) and derivatives
    C00951  Estradiol-17beta
Target-based classification of compounds [BR:br08010]
 Nuclear receptors
  Estrogen like receptors
   Estrogen receptor
    estrogen receptor 1, 2
     C00951  Estradiol-17beta
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 G GENITO URINARY SYSTEM AND SEX HORMONES
  G03 SEX HORMONES AND MODULATORS OF THE GENITAL SYSTEM
   G03C ESTROGENS
    G03CA Natural and semisynthetic estrogens, plain
     G03CA03 Estradiol
      D00105  Estradiol (JAN/USP/INN)
USP drug classification [BR:br08302]
 Hormonal Agents, Stimulant/Replacement/Modifying (Sex Hormones/Modifiers)
  Estrogens
   Estradiol
    D00105  Estradiol (JAN/USP/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  24  Hormones
   247  Estrogen and progesterone preparations
    2473  Estradiols
     D00105  Estradiol (JAN/USP/INN)
Classification of Japanese OTC drugs [BR:br08313]
 Drugs for women
  51 Other drugs for women
   D00105  Estradiol (JAN/USP/INN)
Risk category of Japanese OTC drugs [BR:br08312]
 Designated second-class OTC drugs
  Inorganic and organic chemicals
   Estradiol
    D00105  Estradiol (JAN/USP/INN)
 Second-class OTC drugs
  Inorganic and organic chemicals
   Estradiol
    D00105  Estradiol (JAN/USP/INN)
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   Estrogen receptor
    estrogen receptor 1
     Estradiol
      D00105  Estradiol (JAN/USP/INN)
    estrogen receptor 2
     Estradiol
      D00105  Estradiol (JAN/USP/INN)
Cytochrome P450 interactions [BR:br08309]
 Substrates
  CYP1A2
   Estradiol
    D00105  Estradiol (JAN/USP/INN)
  CYP1B1
   Estradiol
    D00105  Estradiol (JAN/USP/INN)
  CYP3A4
   Estradiol
    D00105  Estradiol (JAN/USP/INN)
BRITE hierarchy
Other DBs
CAS: 
50-28-2
PubChem: 
ChEBI: 
LIPIDMAPS: 
LipidBank: 
PDB-CCD: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        20
            1   C1y C    29.8071  -16.8405
            2   C1y C    28.6258  -17.5189
            3   C1z C    29.8129  -15.4839
            4   C1x C    32.2219  -16.8697
            5   C1y C    27.4504  -16.8229
            6   C1x C    28.6258  -18.8813
            7   C1x C    28.6492  -14.7938
            8   C1y C    30.9999  -14.8172
            9   C1a C    29.8071  -14.1213
            10  C1x C    32.1696  -15.5130
            11  C8y C    26.2635  -17.5072
            12  C1x C    27.4621  -15.4662
            13  C1x C    27.4387  -19.5538
            14  O1a O    30.9942  -13.4489
            15  C8y C    26.2577  -18.8696
            16  C8x C    25.0823  -16.8229
            17  C8x C    25.0823  -19.5479
            18  C8x C    23.9069  -17.5072
            19  C8y C    23.9710  -18.8696
            20  O1a O    22.7139  -19.5479
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1 #Up
            14   11  15 2
            15   11  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20    7  12 1
            21    8  10 1
            22   13  15 1
            23   18  19 1

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