KEGG   DRUG: Phytate persodium
Entry
D05469                      Drug                                   
Name
Phytate persodium (USAN)
Formula
C6H6O24P6. 12Na
Exact mass
923.6447
Mol weight
923.82
Structure
Simcomp
Efficacy
Pharmaceutic aid
Brite
Risk category of Japanese OTC drugs [BR:br08312]
 Third-class OTC drugs
  Inorganic and organic chemicals
   Phytin
    D05469  Phytate persodium (USAN)
Other DBs
CAS: 17211-15-3
PubChem: 47207138
LigandBox: D05469
NIKKAJI: J9.080H
LinkDB
KCF data

ATOM        48
            1   Z   Na   30.5435  -21.8384 #+
            2   O1c O    20.6894  -18.1163 #-
            3   P1b P    22.0837  -18.1163
            4   O1c O    23.4779  -18.1163
            5   O2b O    22.0837  -19.5105
            6   O1c O    22.0837  -16.7221 #-
            7   P1b P    24.8713  -25.0179
            8   O2b O    24.8713  -23.7630
            9   O1c O    23.4770  -25.0179 #-
            10  O1c O    24.8713  -26.4122 #-
            11  O1c O    26.1261  -25.0179
            12  O2b O    24.8713  -18.1860
            13  P1b P    27.6585  -23.7630
            14  O2b O    27.6585  -22.3688
            15  O1c O    26.2642  -23.7630
            16  O1c O    27.6585  -25.0876 #-
            17  O1c O    29.0528  -23.7630 #-
            18  C1y C    25.9866  -21.6717
            19  C1y C    25.9866  -20.2775
            20  C1y C    24.8713  -22.3688
            21  C1y C    24.8713  -19.5802
            22  O2b O    27.1718  -19.5802
            23  C1y C    23.6861  -21.6717
            24  C1y C    23.6861  -20.2775
            25  P1b P    28.5660  -19.5802
            26  O2b O    22.4312  -22.3688
            27  O1c O    29.9604  -19.5802 #-
            28  O1c O    28.5660  -20.9746 #-
            29  O1c O    28.5660  -18.1860
            30  P1b P    21.1067  -22.3688
            31  O1c O    19.7125  -22.3688 #-
            32  O1c O    21.1067  -23.7630 #-
            33  O1c O    21.1064  -20.9746
            34  P1b P    24.8713  -16.7918
            35  O1c O    24.8713  -15.3974 #-
            36  O1c O    26.2655  -16.7918 #-
            37  O1c O    23.4770  -16.7918
            38  Z   Na   31.6400  -19.4600 #+
            39  Z   Na   30.4500  -24.3600 #+
            40  Z   Na   28.0597  -26.4055 #+
            41  Z   Na   24.7013  -27.6850 #+
            42  Z   Na   21.7700  -25.8300 #+
            43  Z   Na   19.7400  -24.6400 #+
            44  Z   Na   17.7800  -22.4000 #+
            45  Z   Na   18.6900  -18.0600 #+
            46  Z   Na   21.4900  -15.3300 #+
            47  Z   Na   24.5700  -14.0700 #+
            48  Z   Na   27.5391  -16.3718 #+
BOND        36
            1     3   6 1
            2     7   8 1
            3     7   9 1
            4     7  10 1
            5     7  11 2
            6     2   3 1
            7     3   4 2
            8     3   5 1
            9    13  14 1
            10   13  15 2
            11   13  16 1
            12   13  17 1
            13   18  14 1 #Down
            14   18  19 1
            15   18  20 1
            16   19  21 1
            17   19  22 1 #Up
            18   20  23 1
            19   20   8 1 #Up
            20   21  24 1
            21   21  12 1 #Down
            22   22  25 1
            23   23  26 1 #Up
            24   24   5 1 #Up
            25   25  27 1
            26   25  28 1
            27   25  29 2
            28   26  30 1
            29   30  31 1
            30   30  32 1
            31   30  33 2
            32   23  24 1
            33   12  34 1
            34   34  35 1
            35   34  36 1
            36   34  37 2

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