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: D00105
Reaction
Pathway
map00140  Steroid hormone biosynthesis
map01100  Metabolic pathways
map01522  Endocrine resistance
map04714  Thermogenesis
map04913  Ovarian steroidogenesis
map04915  Estrogen signaling pathway
map04917  Prolactin signaling pathway
map04961  Endocrine and other factor-regulated calcium reabsorption
map05200  Pathways in cancer
map05215  Prostate cancer
map05224  Breast cancer
map07226  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 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)
Drug classes of therapeutic agents [br08360.html]
 Osteoporosis drugs
  D00105
 Endocrine and hormonal agents
  D00105
BRITE hierarchy
Other DBs
CAS: 50-28-2
PubChem: 4202
ChEBI: 16469
ChEMBL: CHEMBL135
LIPIDMAPS: LMST02010001
LipidBank: SST0013 SST0064
PDB-CCD: EST[PDBj]
3DMET: B01357
NIKKAJI: J4.100I
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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