KEGG   COMPOUND: C12859Help
Entry
C12859                      Compound                               

Name
Estradiol valerate
Formula
C23H32O3
Exact mass
356.2351
Mol weight
356.4984
Structure
Mol fileKCF fileDB search
Remark
Same as: D01413
Brite
Lipids [BR:br08002]
 ST  Sterol lipids
  ST02 Steroids
   ST0201 C18 steroids (estrogens) and derivatives
    C12859  Estradiol valerate
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
      D01413  Estradiol valerate (JAN/USP/INN) <JP/US>
USP drug classification [BR:br08302]
 Hormonal Agents, Stimulant/Replacement/Modifying (Sex Hormones/Modifiers)
  Estrogens
   Estradiol
    D01413  Estradiol valerate (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
     D01413  Estradiol valerate (JAN/USP/INN)
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   Estrogen receptor
    NR3A (ESR)
     D01413  Estradiol valerate (JAN/USP/INN) <JP/US>
BRITE hierarchy
Other DBs
CAS: 979-32-8
PubChem: 583248
ChEBI: 31561
ChEMBL: CHEMBL1511
LIPIDMAPS: LMST02010039
3DMET: B04558
NIKKAJI: J7.207I
LinkDB All DBs
KCF data Show

ATOM        26
            1   C8x C    24.0362  -17.3788
            2   C8y C    24.0362  -18.7804
            3   C8x C    25.2499  -19.4811
            4   C8y C    26.4635  -18.7804
            5   C8y C    26.4635  -17.3788
            6   C8x C    25.2499  -16.6782
            7   C1x C    27.6773  -19.4811
            8   C1x C    28.8911  -18.7804
            9   C1y C    28.8911  -17.3788
            10  C1y C    27.6773  -16.6782
            11  C1y C    30.1049  -16.6782
            12  C1z C    30.1049  -15.2765
            13  C1x C    28.8911  -14.5758
            14  C1x C    27.6773  -15.2765
            15  C1x C    31.4378  -17.1112
            16  C1x C    32.2616  -15.9774
            17  C1y C    31.4378  -14.8434
            18  O1a O    22.8225  -19.4811
            19  C1a C    30.1049  -13.8750
            20  O7a O    31.4378  -13.4419
            21  C7a C    32.6649  -12.7332
            22  C1b C    33.8793  -13.4339
            23  C1b C    35.0589  -12.7526
            24  C1b C    36.2563  -13.4438
            25  O6a O    32.6645  -11.3518
            26  C1a C    37.4824  -12.7358
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 1
            22   12  19 1 #Up
            23   17  20 1 #Up
            24   20  21 1
            25   21  25 2
            26   24  26 1
            27   21  22 1
            28   22  23 1
            29   23  24 1

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