KEGG   COMPOUND: C01204
Entry
C01204                      Compound                               

Name
Phytic acid;
Phytate;
myo-Inositol hexakisphosphate;
1D-myo-Inositol 1,2,3,4,5,6-hexakisphosphate;
D-myo-Inositol 1,2,3,4,5,6-hexakisphosphate;
myo-Inositol 1,2,3,4,5,6-hexakisphosphate;
Inositol 1,2,3,4,5,6-hexakisphosphate;
1D-myo-Inositol hexakisphosphate
Formula
C6H18O24P6
Exact mass
659.8614
Mol weight
660.0353
Structure
Reaction
Pathway
map00562  Inositol phosphate metabolism
map01100  Metabolic pathways
map04070  Phosphatidylinositol signaling system
Module
M00132  Inositol phosphate metabolism, Ins(1,3,4)P3 => phytate
Enzyme
2.7.1.158       2.7.4.21        2.7.4.24        3.1.3.8         
3.1.3.26        3.1.3.62        3.1.3.72        3.6.1.52
Brite
Risk category of Japanese OTC drugs [BR:br08312]
 Third-class OTC drugs
  Inorganic and organic chemicals
   Phytin
    C01204  Phytic acid
Pharmaceutical additives in Japan [BR:br08316]
 Diluting agent
  C01204  [502121] Phytic acid
Other DBs
CAS: 83-86-3
PubChem: 4428
ChEBI: 17401
ChEMBL: CHEMBL1233511
PDB-CCD: I6P[PDBj] IHP[PDBj]
3DMET: B00260
NIKKAJI: J9.332G
LinkDB
KCF data

ATOM        36
            1   O1c O    20.3757  -16.3679
            2   P1b P    21.7821  -16.3679
            3   O1c O    23.1885  -16.3679
            4   O2b O    21.7821  -17.7743
            5   O1c O    21.7821  -14.9615
            6   P1b P    24.5940  -23.3297
            7   O2b O    24.5940  -22.0639
            8   O1c O    23.1876  -23.3297
            9   O1c O    24.5940  -24.7362
            10  O1c O    25.8598  -23.3297
            11  O2b O    24.5940  -16.4382
            12  P1b P    27.4056  -22.0639
            13  O2b O    27.4056  -20.6575
            14  O1c O    25.9991  -22.0639
            15  O1c O    27.4056  -23.4000
            16  O1c O    28.8120  -22.0639
            17  C1y C    25.7191  -19.9543
            18  C1y C    25.7191  -18.5479
            19  C1y C    24.5940  -20.6575
            20  C1y C    24.5940  -17.8446
            21  O2b O    26.9146  -17.8446
            22  C1y C    23.3985  -19.9543
            23  C1y C    23.3985  -18.5479
            24  P1b P    28.3210  -17.8446
            25  O2b O    22.1327  -20.6575
            26  O1c O    29.7275  -17.8446
            27  O1c O    28.3210  -19.2511
            28  O1c O    28.3210  -16.4382
            29  P1b P    20.7966  -20.6575
            30  O1c O    19.3902  -20.6575
            31  O1c O    20.7966  -22.0639
            32  O1c O    20.7963  -19.2511
            33  P1b P    24.5940  -15.0318
            34  O1c O    24.5940  -13.6253
            35  O1c O    26.0004  -15.0318
            36  O1c O    23.1876  -15.0318
BOND        36
            1     2   5 1
            2     6   7 1
            3     6   8 1
            4     6   9 1
            5     6  10 2
            6     1   2 1
            7     2   3 2
            8     2   4 1
            9    12  13 1
            10   12  14 2
            11   12  15 1
            12   12  16 1
            13   17  13 1 #Down
            14   17  18 1
            15   17  19 1
            16   18  20 1
            17   18  21 1 #Up
            18   19  22 1
            19   19   7 1 #Up
            20   20  23 1
            21   20  11 1 #Down
            22   21  24 1
            23   22  25 1 #Up
            24   23   4 1 #Up
            25   24  26 1
            26   24  27 1
            27   24  28 2
            28   25  29 1
            29   29  30 1
            30   29  31 1
            31   29  32 2
            32   22  23 1
            33   11  33 1
            34   33  34 1
            35   33  35 1
            36   33  36 2

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