| Entry |
|
|---|
| Name |
Monophosphothiamine (INN);
Thiamine monophosphate chloride |
|---|
| Formula |
C12H18N4O4PS. Cl
|
|---|
| Exact mass |
380.0475
|
|---|
| Mol weight |
380.7875
|
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| Structure |
|
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| Simcomp |
|
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| Remark |
| Product (DG00125): | D02094<JP/US> |
|
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| Efficacy |
Supplement (vitamin B1) |
|---|
| Comment |
|
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| Brite |
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
A ALIMENTARY TRACT AND METABOLISM
A11 VITAMINS
A11D VITAMIN B1, PLAIN AND IN COMBINATION WITH VITAMIN B6 AND B12
A11DA Vitamin B1, plain
A11DA01 Thiamine (vit B1)
D08581 Monophosphothiamine (INN)
|
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| Other DBs |
|
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| KCF data |
ATOM 23
1 N5x N 18.9700 -22.6800
2 C8y C 18.9700 -24.0800
3 N5x N 20.1600 -24.7800
4 C8y C 21.4200 -24.0800
5 C8y C 21.4200 -22.6800
6 C8x C 20.1600 -21.9800
7 C1a C 17.7800 -24.7800
8 N1a N 22.6100 -24.7800
9 C1b C 22.6100 -21.9800
10 N5y N 23.8000 -22.6800 #+
11 C8y C 24.9900 -23.4500
12 C8y C 26.1100 -22.6100
13 S2x S 25.6200 -21.2800
14 C8x C 24.2200 -21.2800
15 C1a C 24.9900 -24.8500
16 C1b C 27.3000 -23.3100
17 C1b C 28.4900 -22.6100
18 O2b O 29.6800 -23.3100
19 P1b P 31.0799 -23.2927
20 O1c O 32.4798 -23.2861
21 O1c O 31.0681 -21.9101
22 O1c O 31.0920 -24.7099
23 X Cl 27.8600 -20.0900 #-
BOND 23
1 1 2 1
2 2 3 2
3 3 4 1
4 4 5 2
5 5 6 1
6 1 6 2
7 2 7 1
8 4 8 1
9 5 9 1
10 9 10 1
11 10 11 1
12 11 12 2
13 12 13 1
14 13 14 1
15 10 14 2
16 11 15 1
17 12 16 1
18 16 17 1
19 17 18 1
20 18 19 1
21 19 20 1
22 19 21 1
23 19 22 2
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