Bovine Metabolome Database: Showing structure for BMDB0001300 (Nitrophenylphosphate)

3313668
  -OEChem-10111913583D

19 19  0     1  0  0  0  0  0999 V2000
    3.1654   -0.2766    0.0113 P   0  0  2  0  0  0  0  0  0  0  0  0
    1.9842    0.8535    0.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4477    0.7145   -0.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0352   -1.1431   -1.2228 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2680   -0.8852    1.3932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2897    0.6829   -0.0037 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.8461   -1.4670    0.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4724   -0.2692    0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6510    0.5791    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817    0.0178    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754    1.6220   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2109   -0.7447    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6417    1.3413   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1555   -1.0253    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0621    2.6549   -0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8916   -1.5882    0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3344    2.1790   -0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4623   -2.0682    0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3431    0.3159   -0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3 19  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  CHG  3   4  -1   6  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
3313668

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 1.44
10 0.13
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.5
2 -0.35
3 -0.77
4 -0.95
5 -0.95
6 -0.52
7 -0.52
8 0.91
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
4 1 3 4 5 anion
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0032900400000001

> <PUBCHEM_MMFF94_ENERGY>
18.2169

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.72

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18408321103064218169
11132069 177 18342454824906146603
11401426 45 18411695491749985109
11543360 7 15502663753502248027
11769659 78 18259978275615401619
12032990 46 18412269449588541495
14144814 61 18408886213575911496
14252887 29 18272098214053506218
14325111 11 18410856529744070420
16945 1 18337671914796855449
18186145 218 18113053839667685053
20281407 28 18272374169691078483
20510252 161 18201440229355843008
20645476 183 17458642149698883974
20645477 70 17846219895389467622
21501925 9 18340480148956090793
22485316 2 18261107478352049345
23402539 116 18412818096973689894
23463225 33 18334856108330572560
23559900 14 18342178817750027006
474 4 17169561916121760356
7364860 26 18198062688850051360

> <PUBCHEM_SHAPE_MULTIPOLES>
251.77
7.51
1.45
0.78
0.48
0.14
0.05
-1.12
-0.01
-0.38
-0.04
0.66
-0.19
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
511.926

> <PUBCHEM_SHAPE_VOLUME>
146.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0001300 (Nitrophenylphosphate)

Structure for BMDB0001300 (Nitrophenylphosphate)