KEGG   COMPOUND: C13378
Entry
C13378                      Compound                               
Name
alpha,beta-Dihydroxyethyl-TPP;
alpha,beta-Dihydroxyethyl-ThDP;
2-(1,2-Dihydroxyethyl)-TPP
Formula
C14H23N4O9P2S
Exact mass
485.0661
Mol weight
485.3663
Structure
Reaction
R06861 R06862 R06863
Enzyme
2.2.1.1         2.2.1.3
Other DBs
PubChem: 586122
ChEBI: 32317
NIKKAJI: J2.783.892H
LinkDB
KCF data

ATOM        30
            1   N5y N    16.0196  -16.5427 #+
            2   C8y C    16.8414  -15.4072
            3   C8y C    16.8485  -17.6732
            4   C1b C    14.8051  -15.8508
            5   S2x S    18.1719  -15.8384
            6   C8y C    18.1742  -17.2343
            7   C1a C    16.4163  -19.0095
            8   C8y C    13.5947  -16.5525
            9   C8y C    13.5947  -17.9616
            10  C8x C    12.3668  -15.8566
            11  N5x N    12.3668  -18.6809
            12  N1a N    14.8051  -18.6633
            13  N5x N    11.1621  -16.5525
            14  C8y C    11.1621  -17.9616
            15  C1a C     9.9518  -18.6633
            16  C1b C    19.3604  -17.9335
            17  C1b C    20.5737  -17.2330
            18  O2b O    21.7868  -17.9335
            19  P1b P    23.1877  -17.9335
            20  O2c O    24.5886  -17.9335
            21  O1c O    23.1877  -16.5326
            22  O1c O    23.1877  -19.3344
            23  P1b P    25.9894  -17.9335
            24  O1c O    27.3903  -17.9335
            25  O1c O    25.9894  -16.5326
            26  O1c O    25.9894  -19.3344
            27  C1c C    16.4058  -14.0726
            28  O1a O    15.0277  -13.7815
            29  C1b C    17.3333  -13.0398
            30  O1a O    18.6766  -13.3234
BOND        31
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     3   6 2
            5     3   7 1
            6     4   8 1
            7     8   9 2
            8     8  10 1
            9     9  11 1
            10    9  12 1
            11   10  13 2
            12   11  14 2
            13   14  15 1
            14    5   6 1
            15   13  14 1
            16    1   2 2
            17    6  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   19  21 2
            23   19  22 1
            24   20  23 1
            25   23  24 1
            26   23  25 2
            27   23  26 1
            28    2  27 1
            29   27  28 1
            30   27  29 1
            31   29  30 1

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