Bovine Metabolome Database: Showing structure for BMDB0012225 (Enol-phenylpyruvate)

641637
  -OEChem-09042100263D

20 20  0     0  0  0  0  0  0999 V2000
    1.2908   -1.4367   -0.7391 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7966   -0.7437   -0.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    1.2226    0.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8750    0.3204    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5667    0.7803   -0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5493   -0.3916    1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5493    0.5836    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9325    0.5283   -1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9152   -0.6437    1.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6067   -0.1837   -0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5451   -0.2274   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9512    0.1916    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0552    1.3369   -1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0245   -0.7566    2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805    1.5286    0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4711    0.8864   -1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4405   -1.1981    1.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6701   -0.3800   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3317   -1.5696   -0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.4955   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 19  1  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  2  0  0  0  0
  6 14  1  0  0  0  0
  7 11  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
641637

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.53
10 -0.15
11 0.09
12 0.71
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.45
2 -0.65
20 0.5
3 -0.57
4 0.03
5 -0.15
6 -0.15
7 -0.18
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 acceptor
1 3 acceptor
3 2 3 12 anion
6 4 5 6 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0009CA6500000001

> <PUBCHEM_MMFF94_ENERGY>
31.1919

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.428

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18272089413565224852
11062470 55 18260547827060170345
12932764 1 18259982682378506458
13024252 1 15068343415278614785
13296908 3 18333452045014484642
14144814 61 15051735278554542835
14993402 34 15841832261475008233
15219456 202 18335137583291465464
15669948 3 16732987569268361067
15775835 57 15267353898492513931
18175812 5 18333732433396131060
18186145 218 18259983743119481328
190213 19 16343985801421830812
19422 9 16343706534121568548
200 152 17917986161969410245
20201158 50 18334014977819841155
20279233 1 18333730221308729355
20645464 45 18186802478679280417
20645477 70 18200588099238460414
21061003 4 18412272752344766657
23402539 116 17603853521113669335
23557571 272 17967538943441222773
23559900 14 17676763198272064458
369184 2 17775005665814703721
474 4 16700027578444483576
57812782 119 18040431105295814088
6333449 129 17821726131050434125
77492 1 16630527344835210025

> <PUBCHEM_SHAPE_MULTIPOLES>
229.35
6.51
1.12
1
2.8
0.01
-0.12
-0.01
-0.22
-1.11
0.04
0.79
-0.02
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
478.748

> <PUBCHEM_SHAPE_VOLUME>
129.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0012225 (Enol-phenylpyruvate)

Structure for BMDB0012225 (Enol-phenylpyruvate)