KEGG   COMPOUND: C13031Help
Entry
C13031                      Compound                               

Name
Estramustine phosphate sodium
Formula
C23H30Cl2NO6P. 2Na
Exact mass
563.0983
Mol weight
564.3467
Structure
Mol fileKCF fileDB search
Remark
Same as: D02398
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01X OTHER ANTINEOPLASTIC AGENTS
    L01XX Other antineoplastic agents
     L01XX11 Estramustine
      D02398  Estramustine phosphate sodium (USAN)
USP drug classification [BR:br08302]
 Antineoplastics
  Antiestrogens/Modifiers
   Estramustine
    D02398  Estramustine phosphate sodium (USAN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Dehydrogenases
    SRD5A2
     D02398  Estramustine phosphate sodium (USAN)
 Not elsewhere classified
  Cellular process
   Cytoskeleton
    TUBB
     D02398  Estramustine phosphate sodium (USAN)
Antineoplastics [br08340.html]
 D02398
Prodrugs [br08324.html]
 D02398
BRITE hierarchy
Other DBs
CAS: 52205-73-9
PubChem: 583420
ChEBI: 31562
ChEMBL: CHEMBL1200721
NIKKAJI: J9.779I
KCF data Show

ATOM        35
            1   C8x C    27.9394  -21.1152
            2   C8y C    27.9394  -22.4902
            3   C8x C    29.1331  -23.1777
            4   C8x C    29.1331  -20.4276
            5   C8y C    30.3199  -21.1152
            6   C8y C    30.3139  -22.4902
            7   C1x C    31.5018  -23.1827
            8   C1x C    32.6957  -22.5003
            9   C1y C    31.5136  -20.4328
            10  C1y C    32.6957  -21.1281
            11  C1x C    32.7182  -18.3854
            12  C1x C    31.5248  -19.0612
            13  C1z C    33.9002  -19.0807
            14  C1y C    33.8837  -20.4480
            15  C1x C    36.2518  -20.4767
            16  C1x C    36.2684  -19.1094
            17  C1y C    35.0926  -18.4115
            18  O2b O    35.0856  -17.0316
            19  C1a C    33.8910  -17.7053
            20  O7a O    26.7489  -23.1784
            21  C7a C    25.5577  -22.4913
            22  N1c N    24.3673  -23.1795
            23  O6a O    25.5570  -21.1163
            24  C1b C    23.1761  -22.4927
            25  C1b C    24.3680  -24.5546
            26  P1b P    35.0786  -15.6565
            27  O1c O    35.0716  -14.2816
            28  O1c O    36.4536  -15.6565 #-
            29  O1c O    33.7035  -15.6565 #-
            30  C1b C    23.1754  -21.0700
            31  X   Cl   21.9586  -20.3682
            32  C1b C    25.5814  -25.2543
            33  X   Cl   25.5825  -26.6696
            34  Z   Na   31.3423  -15.6982 #+
            35  Z   Na   38.2940  -15.6982 #+
BOND        36
            1    17  13 1
            2    14  15 1
            3     6   7 1
            4    17  18 1 #Up
            5     7   8 1
            6    13  19 1 #Up
            7     8  10 1
            8     2  20 1
            9     9   5 1
            10   20  21 1
            11    2   3 1
            12   21  22 1
            13    3   6 2
            14   21  23 2
            15    5   4 2
            16   22  24 1
            17    4   1 1
            18    9  10 1
            19   10  14 1
            20   22  25 1
            21   13  11 1
            22   11  12 1
            23   18  26 1
            24   12   9 1
            25   26  27 2
            26   26  28 1
            27   26  29 1
            28    1   2 2
            29    5   6 1
            30   13  14 1
            31   15  16 1
            32   16  17 1
            33   24  30 1
            34   30  31 1
            35   25  32 1
            36   32  33 1

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