ContaminantDB: Showing structure for CHEM042187: D-myo-inositol (1,2,6) trisphosphate

25244400
  -OEChem-10012103533D

33 33  0     1  0  0  0  0  0999 V2000
   -0.5257   -2.0237   -2.1276 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -1.4481    2.0457 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0420    0.2845    1.0657 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357   -0.4554   -1.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334   -0.0753    1.1355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176    1.1521    0.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4171    1.0878   -0.8147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    3.5658    0.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8756    3.4095   -1.3946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0331   -1.9321   -3.5636 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4772   -2.7464   -1.1788 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9314   -2.4619   -2.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281   -2.4182    1.3379 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2876   -0.9822    3.4094 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7664    0.9068    2.4315 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.4621    0.5121    0.5562 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3213   -1.8734    2.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5542   -1.1538    0.9198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1094   -0.1675   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4207   -0.1492   -0.2297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7024    1.1620    0.1979 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0002    1.0505   -0.9917 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1203    2.3752   -0.5328 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4119    2.3808   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4862   -0.9696    0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8844   -1.0414   -0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5032    1.2756    1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8197    0.9328   -2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5039    2.4311   -1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947    2.6404    0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7745    0.2421   -1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2547    3.5392    1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5476    3.2117   -2.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  2  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  2  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 31  1  0  0  0  0
  8 23  1  0  0  0  0
  8 32  1  0  0  0  0
  9 24  1  0  0  0  0
  9 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 25  1  0  0  0  0
 20 22  1  0  0  0  0
 20 26  1  0  0  0  0
 21 23  1  0  0  0  0
 21 27  1  0  0  0  0
 22 24  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
M  CHG  6  10  -1  11  -1  13  -1  14  -1  15  -1  16  -1
M  END
> <PUBCHEM_COMPOUND_CID>
25244400

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
4
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 1.37
10 -1.03
11 -1.03
12 -1.03
13 -1.03
14 -1.03
15 -1.03
16 -1.03
17 -1.03
18 -1.03
19 0.28
2 1.37
20 0.28
21 0.28
22 0.28
23 0.28
24 0.28
3 1.37
31 0.4
32 0.4
33 0.4
4 -0.55
5 -0.55
6 -0.55
7 -0.68
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 14 acceptor
1 15 acceptor
1 16 acceptor
1 17 acceptor
1 18 acceptor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
4 1 10 11 12 anion
4 2 13 14 17 anion
4 3 15 16 18 anion
6 19 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
018132F000000001

> <PUBCHEM_MMFF94_ENERGY>
80.6759

> <PUBCHEM_FEATURE_SELFOVERLAP>
96.581

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 17025177355595476187
13583140 156 17968380173469632603
14817 1 12885261651677687526
16945 1 18193305002956758036
18721546 61 17621618519156388260
19765921 60 16751246299914151831
20600515 1 17975137543683914721
20602899 9 16482241756553061884
20905425 154 18189911828347775708
22112679 90 18197756968703132028
229495 10 17531512235468586439
23419403 2 16662018427343717552
23558518 356 17186442889314280333
25222932 49 17971776599327186787
2748010 2 17692268347511190725
298252 57 17913237482760232284
34934 24 18409451426787570372
35225 105 16985708066333993535
484985 159 15654900728855994923
5845 1 15229367262069400138
68419 9 17983277511473264127
81228 2 17700661160120578238
84936 31 13127362151020296896
9999458 23 17532390822695509173

> <PUBCHEM_SHAPE_MULTIPOLES>
417.42
4.36
3.63
2.96
2.78
1.45
-0.11
0.49
-2.24
-1.18
1.48
-0.45
-2.66
-2.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
813.006

> <PUBCHEM_SHAPE_VOLUME>
252.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM042187: D-myo-inositol (1,2,6) trisphosphate

Structure for CHEM042187: D-myo-inositol (1,2,6) trisphosphate