KEGG   COMPOUND: C00378
Entry
C00378                      Compound                               
Name
Thiamine;
Thiamin;
Vitamin B1;
Aneurin;
Antiberiberi factor
Formula
C12H17N4OS
Exact mass
265.1123
Mol weight
265.36
Structure
Reaction
R00033 R00619 R02132 R02133 R02134 R02135 R02863 R11314
Pathway
map00730  Thiamine metabolism
map01100  Metabolic pathways
map01240  Biosynthesis of cofactors
map02010  ABC transporters
map04122  Sulfur relay system
map04977  Vitamin digestion and absorption
Module
M00897  Thiamine biosynthesis, plants, AIR (+ NAD+) => TMP/thiamine/TPP
M00898  Thiamine biosynthesis, pyridoxal-5P => TMP/thiamine/TPP
Enzyme
1.1.3.23        2.5.1.2         2.7.1.89        2.7.6.2         
3.1.3.1         3.1.3.2         3.1.3.100       3.5.99.2
Brite
Compounds with biological roles [BR:br08001]
 Vitamins and cofactors
  Vitamins
   Water-soluble vitamins
    C00378  Thiamine (Vitamin B1)
Other DBs
PubChem: 3668
ChEBI: 18385
KNApSAcK: C00000775
PDB-CCD: VIB[PDBj]
NIKKAJI: J203.781E
LinkDB
KCF data

ATOM        18
            1   N5y N    23.9870  -16.3736 #+
            2   C8y C    24.9737  -17.3720
            3   C1b C    22.7728  -15.6789
            4   C8x C    24.6294  -15.1302
            5   C8y C    26.2173  -16.7415
            6   C1a C    24.9619  -18.7498
            7   C8y C    21.5643  -16.3853
            8   S2x S    26.0070  -15.3578
            9   C1b C    27.4608  -17.3777
            10  C8y C    21.5643  -17.7864
            11  C8x C    20.3384  -15.6847
            12  C1b C    28.6342  -16.6247
            13  N5x N    20.3384  -18.5046
            14  N1a N    22.7728  -18.4929
            15  N5x N    19.1357  -16.3853
            16  O1a O    29.8777  -17.2611
            17  C8y C    19.1357  -17.7864
            18  C1a C    17.9272  -18.4870
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 1
            14   11  15 2
            15   12  16 1
            16   13  17 2
            17   17  18 1
            18    5   8 1
            19   15  17 1

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