Ketcher 01182211552D 1   1.00000     0.00000     0

 24 24  0     0  0            999 V2000
   -0.8214    1.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6874    0.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6874   -0.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8214   -0.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446   -0.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446    0.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534    1.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534   -0.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8214   -1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107    1.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8214    2.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107   -0.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446   -2.4643    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7766   -0.4642    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446    2.5357    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446    3.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107    2.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6426   -0.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7766    0.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6426    0.0358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107    3.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446   -3.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107   -1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107   -2.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  6  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  2  7  1  1     0  0
  3  8  1  1     0  0
  4  9  1  1     0  0
  6 10  1  1     0  0
  1 11  1  6     0  0
  5 12  1  6     0  0
  9 13  1  0     0  0
 12 14  1  0     0  0
 11 15  1  0     0  0
 15 16  2  0     0  0
 15 17  1  0     0  0
 14 18  1  0     0  0
 14 19  2  0     0  0
 14 20  1  0     0  0
 15 21  1  0     0  0
 13 22  2  0     0  0
 13 23  1  0     0  0
 13 24  1  0     0  0
M  CHG  6  17  -1  18  -1  20  -1  21  -1  23  -1  24  -1
M  END
> <ID>
CHEBI:189099

> <NAME>
1D-myo-inositol 3,4,6-trisphosphate(6-)

> <STAR>
2

> <SYNONYM>
1D-myo-inositol 3,4,6-trisphosphate

> <FORMULA>
C6H9O15P3

> <MASS>
414.048

> <MONOISOTOPIC_MASS>
413.91872

> <CHARGE>
-6

> <SMILES>
[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)OP([O-])(=O)[O-])OP(=O)([O-])[O-])O)O)OP(=O)([O-])[O-]

> <INCHI>
InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t1-,2+,3-,4+,5+,6+/m1/s1

> <INCHIKEY>
MMWCIQZXVOZEGG-GSRZWBRNSA-H

> <METACYC_ACCESSION>
CPD-6681

> <PUBMED_CITATION>
11909533

$$$$