KEGG   DRUG: Octotiamine
Entry
D01184                      Drug                                   
Name
Octotiamine (JAN/INN);
Neuvita (TN);
Puroffit (TN)
Formula
C23H36N4O5S3
Exact mass
544.1848
Mol weight
544.76
Structure
Remark
Product (mixture): D04917<JP>
Efficacy
Supplement (vitamin B1)
Comment
Vitamin B1 derivative
Brite
Classification of Japanese OTC drugs [BR:br08313]
 Nourishing tonics and health supplements
  35 Vitamin B1 based drugs
   D01184  Octotiamine (JAN/INN)
  42 Vitamin B1B6B12 based drugs
   D01184  Octotiamine (JAN/INN)
Risk category of Japanese OTC drugs [BR:br08312]
 Third-class OTC drugs
  Inorganic and organic chemicals
   Octotiamine
    D01184  Octotiamine (JAN/INN)
Other DBs
CAS: 137-86-0
PubChem: 7848247
ChEBI: 31930
LigandBox: D01184
J-GLOBAL: J2.531C
LinkDB
KCF data

ATOM        35
            1   C1b C    15.1200  -14.9800
            2   N1c N    16.3100  -15.6800
            3   C8y C    13.9300  -15.6800
            4   C4a C    17.5000  -14.9800
            5   C2c C    16.3100  -17.0800
            6   C2c C    17.5000  -17.7800
            7   C1a C    15.1200  -17.7800
            8   S3a S    18.6900  -17.0800
            9   C1b C    17.5000  -19.1800
            10  S3a S    19.8800  -17.7800
            11  C1b C    18.6900  -19.8800
            12  O1a O    19.8800  -19.1800
            13  O4a O    18.6900  -15.6800
            14  C8y C    12.7400  -14.9800
            15  N5x N    11.4800  -15.6800
            16  C8y C    11.4800  -17.0800
            17  N5x N    12.6700  -17.7800
            18  C8x C    13.9300  -17.0800
            19  C1a C    10.2900  -17.7800
            20  N1a N    12.7400  -13.5800
            21  C1b C    21.0700  -17.0800
            22  C1b C    22.2600  -17.7800
            23  C1c C    23.4500  -17.0800
            24  C1b C    24.6400  -17.7800
            25  C1b C    25.8300  -17.0800
            26  C1b C    27.0200  -17.7800
            27  C1b C    28.2100  -17.0800
            28  C7a C    29.4000  -17.7800
            29  O7a O    30.5900  -17.0800
            30  C1a C    31.7800  -17.7800
            31  S2a S    23.4500  -15.6800
            32  C5a C    24.6400  -14.9800
            33  C1a C    25.8300  -15.6800
            34  O5a O    24.6400  -13.5800
            35  O6a O    29.4000  -19.1800
BOND        35
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     5   6 2
            6     5   7 1
            7     6   8 1
            8     6   9 1
            9     8  10 1
            10    9  11 1
            11   11  12 1
            12    4  13 2
            13    3  14 2
            14   14  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18    3  18 1
            19   16  19 1
            20   14  20 1
            21   10  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   29  30 1
            31   23  31 1
            32   31  32 1
            33   32  33 1
            34   32  34 2
            35   28  35 2

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