Livestock Metabolome Database: Showing structure for LMDB00224 (4-Hydroxyphenylpyruvic acid)

979
  -OEChem-09032119413D

21 21  0     0  0  0  0  0  0999 V2000
    4.4798    0.5309    0.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4971    1.3888    0.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0013    1.1220    0.2225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7965   -1.1341   -0.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4840   -0.5625   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9513   -0.9555   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1670   -0.1404   -1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1436   -0.6173    1.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5097    0.2270   -1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864   -0.2498    1.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1695    0.1724    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8568    0.2377    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3369   -0.0192    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695   -1.3762   -1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1821   -1.7248    0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6639   -0.0916   -2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221   -0.9427    1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304    0.5546   -2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9948   -0.2940    2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7917    0.7954   -0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9728    0.9883    0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
979

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
7
8
9
3
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
10 -0.15
11 0.08
12 0.51
13 0.72
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.45
21 0.5
3 -0.65
4 -0.57
5 -0.14
6 0.2
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 13 anion
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
6

> <PUBCHEM_CONFORMER_ID>
000003D300000001

> <PUBCHEM_MMFF94_ENERGY>
26.5715

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.516

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 16081087086816449062
11031198 65 16200154309052912316
11062470 55 13551187788216639854
11471102 20 15410895150098920970
11471102 22 15647054841681749204
12251169 10 16298390166635595338
12932764 1 16988552490146199311
14144814 61 17312821558958318131
14251717 144 16443340987780439290
14252887 29 15791728568964256056
14911166 2 15123513644643369600
14943859 89 17917989494948557802
15775835 57 18260830379878591024
17844478 74 17132120143069601131
18186145 218 16988857054856530647
200 152 17023175059423051775
20201158 50 16343707629401649438
20279233 1 17561363972300357719
20645477 70 15864611904619272595
21293036 1 15770059441022241374
23402539 116 18201430385380055460
23557571 272 17989491844225336629
25 1 15913332385658092902
26918003 58 15647057062391091257
528886 8 14836400337476358654
57812782 119 14851603284700681335
581208 293 16298103198622637882
7364860 26 18126286346149802470
77492 1 17967530194418981503

> <PUBCHEM_SHAPE_MULTIPOLES>
244.06
7.2
1.08
1.02
2.28
0.04
0.08
-0.08
1.28
-0.84
-0.08
0.72
-0.04
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
511.39

> <PUBCHEM_SHAPE_VOLUME>
137

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for LMDB00224 (4-Hydroxyphenylpyruvic acid)

Structure for LMDB00224 (4-Hydroxyphenylpyruvic acid)