Bovine Metabolome Database: Showing structure for BMDB0006915 (2-Hydroxy-3-(4-hydroxyphenyl)propenoic acid)

636708
  -OEChem-09032121273D

21 21  0     0  0  0  0  0  0999 V2000
    4.5688    0.3150   -0.1089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6323    1.5262   -0.5399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1559    0.8506   -0.3121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7254   -1.2481    0.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4853   -0.3859    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1790   -0.7061   -1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638    0.1701    1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9455   -0.6321    0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5514   -0.4706   -1.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5362    0.4058    1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300    0.0854   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9191    0.2515   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3363   -0.1617    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6643   -1.1405   -1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6373    0.4248    2.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025   -1.6285    0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0805   -0.7247   -2.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0593    0.8391    1.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    0.0344   -0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792    1.9785   -0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1023    0.6085   -0.2220 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 13  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8 12  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
636708

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.53
10 -0.15
11 0.08
12 0.09
13 0.71
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.45
2 -0.53
20 0.45
21 0.5
3 -0.65
4 -0.57
5 0.03
6 -0.15
7 -0.15
8 -0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 13 anion
6 5 6 7 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>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
0009B72400000001

> <PUBCHEM_MMFF94_ENERGY>
32.7419

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 17346602997291675796
11062470 55 11025794297237186586
11471102 20 16988561299319126624
12932764 1 18059562585975643951
14144814 61 15502372309663505937
14911166 2 16845578643091392828
14993402 34 16008749121603254274
15219456 202 18131634456511159647
15775835 57 17095242505672702077
16945 1 16773507807358041898
17844478 74 18059860558153756257
18175812 5 18202280333727755245
18186145 218 17988935439469959863
200 152 16128370459192882977
20201158 50 17632298964591909798
20279233 1 18273215292197762623
20645477 70 17202768085865163039
23402539 116 18333725836257929102
23402655 69 16773798060963218545
23557571 272 18410295791814909805
23559900 14 18409732825019313750
474 4 14834967734050095354
528886 8 16486969605207919814
77492 1 16877942750052721915

> <PUBCHEM_SHAPE_MULTIPOLES>
244.06
7.42
1.08
0.98
2.17
0.03
-0.13
-0.07
-0.58
-0.87
0.07
0.84
-0.03
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
512.254

> <PUBCHEM_SHAPE_VOLUME>
137.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0006915 (2-Hydroxy-3-(4-hydroxyphenyl)propenoic acid)

Structure for BMDB0006915 (2-Hydroxy-3-(4-hydroxyphenyl)propenoic acid)