KEGG   COMPOUND: C13031
Entry
C13031                      Compound                               
Name
Estramustine phosphate sodium
Formula
C23H30Cl2NO6P. 2Na
Exact mass
563.0983
Mol weight
564.3467
Structure
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)
Drug groups [BR:br08330]
 Antineoplastic
  DG01677  Alkylating agent
   DG01678  Nitrogen mustard analog
    DG00724  Estramustine
     D02398  Estramustine phosphate sodium
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)
Prodrugs [br08324.html]
 D02398
Prodrugs [br08324.html]
 C13031
Other DBs
CAS: 52205-73-9
PubChem: 583420
ChEBI: 31562
NIKKAJI: J9.779I
KCF data

ATOM        35
            1   C8x C    16.4775  -16.5960
            2   C8y C    16.4775  -17.9684
            3   C8x C    17.6690  -18.6546
            4   C8x C    17.6690  -15.9096
            5   C8y C    18.8535  -16.5960
            6   C8y C    18.8535  -17.9684
            7   C1x C    20.0333  -18.6596
            8   C1x C    21.2249  -17.9785
            9   C1y C    20.0450  -15.9148
            10  C1y C    21.2249  -16.6088
            11  C1x C    21.2474  -13.8712
            12  C1x C    20.0450  -14.5458
            13  C1z C    22.4272  -14.5652
            14  C1y C    22.4272  -15.9300
            15  C1x C    24.7744  -15.9300
            16  C1x C    24.7744  -14.5939
            17  C1y C    23.6104  -13.8973
            18  O2b O    23.6104  -12.5199
            19  C1a C    22.4272  -13.1924
            20  O7a O    15.2892  -18.6553
            21  C7a C    14.1002  -17.9695
            22  N1c N    12.9120  -18.6564
            23  O6a O    14.1002  -16.5971
            24  C1b C    11.7230  -17.9709
            25  C1b C    12.9120  -20.0290
            26  P1b P    23.6104  -11.1474
            27  O1c O    23.6104   -9.7751
            28  O1c O    24.9758  -11.1474 #-
            29  O1c O    22.2309  -11.1474 #-
            30  C1b C    11.7230  -16.5508
            31  X   Cl   10.5078  -15.8503
            32  C1b C    14.1239  -20.7274
            33  X   Cl   14.1239  -22.1400
            34  Z   Na   19.8740  -11.1890 #+
            35  Z   Na   26.8128  -11.1890 #+
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

» Japanese version

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Ontology (1)   
   KEGG BRITE (1)   
Drug (1)   
   KEGG DRUG (1)   
Chemical substance (3)   
   PubChem (1)   
   ChEBI (1)   
   NIKKAJI (1)   
All databases (5)   

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