Bovine Metabolome Database: Showing structure for BMDB0096256 (3-(2,4-Dihydroxyphenyl)propanoic acid)

96384
  -OEChem-10181923283D

23 23  0     0  0  0  0  0  0999 V2000
   -0.4101   -2.2543   -0.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3771    0.3207    0.4779 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3192    0.2512    1.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9075    0.0838   -0.9941 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1358    0.0735   -0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3228    0.1249   -0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0365    0.2015    0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -1.0422   -0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9755    1.3576   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3948   -0.9765    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3379    1.4232   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0476    0.2562    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4991    0.1804    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3861   -0.8255   -1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3714    0.8940   -1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8319    1.1445    1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8482   -0.6268    1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4349    2.2753   -0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9425   -1.8897    0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8409    2.3864   -0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5509   -2.1500   -0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7070   -0.5782    0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2654    0.2235    0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 21  1  0  0  0  0
  2 12  1  0  0  0  0
  2 22  1  0  0  0  0
  3 13  1  0  0  0  0
  3 23  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
96384

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
4
12
11
5
7
8
1
6
10
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
10 -0.15
11 -0.15
12 0.08
13 0.66
18 0.15
19 0.15
2 -0.53
20 0.15
21 0.45
22 0.45
23 0.5
3 -0.65
4 -0.57
5 0.14
6 -0.14
7 0.06
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 13 anion
6 6 8 9 10 11 12 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>
9

> <PUBCHEM_CONFORMER_ID>
0001788000000003

> <PUBCHEM_MMFF94_ENERGY>
26.9898

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18342175578838192437
12119455 92 17346877827864328469
12251169 10 18335698364692753060
13024252 1 14056714639250489741
13581323 91 18334295370422504332
14144814 61 18334010588553097240
14325111 11 18338235964188051604
14993402 34 18186803595022689469
15219456 202 18130230341549956286
15669948 3 18336267967582177710
15775835 57 18410292493005564035
16945 1 18335996298231886629
17846911 113 18413387627028173865
18186145 218 17846781776080374992
19422 9 17603304843320611776
200 152 14707201124074301120
20279233 1 17846780724161488742
20510252 161 18271527498556880697
20528008 55 18343298188657719904
20645464 45 18131350821149938389
20645477 56 18341890818591444920
20645477 70 13984651539291498056
20871998 184 18270967971755658847
21501502 16 18125999618364453892
22485316 2 14201116825161669496
23402539 116 18342728633661646325
23463225 33 18114741538682623650
23559900 14 18271257045093512126
2748010 2 17974580096015596597
366044 4 18411982459953073931
43471831 8 18261390001385826123
69090 78 17846775217586316583
77492 1 17530971301818171948

> <PUBCHEM_SHAPE_MULTIPOLES>
244.06
7.19
1.41
0.85
4.6
0.46
-0.03
-1.11
-1.56
-0.93
0.1
0.63
-0.05
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
506.067

> <PUBCHEM_SHAPE_VOLUME>
139.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0096256 (3-(2,4-Dihydroxyphenyl)propanoic acid)

Structure for BMDB0096256 (3-(2,4-Dihydroxyphenyl)propanoic acid)