KEGG   COMPOUND: C02892Help
Entry
C02892                      Compound                               

Name
Thiamine acetic acid;
Thiamin acetic acid
Formula
C12H15N4O2S
Exact mass
279.0916
Mol weight
279.3381
Structure
Mol fileKCF fileDB searchJmolKegDraw
Reaction
Pathway
Thiamine metabolism
Metabolic pathways
Enzyme
Other DBs
PubChem: 
ChEBI: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        19
            1   N5x N    18.0600  -17.2900
            2   C8y C    18.0600  -18.6900
            3   N5x N    19.2724  -19.3900
            4   C8x C    20.4849  -18.6900
            5   C8y C    20.4849  -17.2900
            6   C8y C    19.2724  -16.5900
            7   N1a N    19.2724  -15.1902
            8   C1a C    16.8476  -19.3900
            9   C1b C    21.7224  -16.5900
            10  N5y N    22.9349  -17.2900 #+
            11  C8y C    23.3803  -18.6124
            12  C8y C    24.7803  -18.5995
            13  S2x S    25.2005  -17.2640
            14  C8x C    24.0603  -16.4517
            15  C1a C    22.5650  -19.7583
            16  C1b C    25.9924  -19.3200
            17  C6a C    27.2049  -18.6200
            18  O6a O    28.4173  -19.3200
            19  O6a O    27.2049  -17.2202
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     2   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   17  19 2

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