Bovine Metabolome Database: Showing structure for BMDB0002072 (4-Methoxyphenylacetic acid)

7690
  -OEChem-09032120173D

22 22  0     0  0  0  0  0  0999 V2000
    3.4106   -0.2934   -0.3831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2878    0.1704    0.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5711    0.4502   -1.4221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6316   -0.1796    0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0836   -0.1391    0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0453   -1.3750    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1404    0.9778    0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852   -0.2556   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131   -1.4130   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988    0.9399    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9700    0.1914   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1412    0.9259   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2653    0.6093    1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3982   -1.1098    1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -2.2832    0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3060    1.9154    0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7642   -2.3469   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0394    1.8749    0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1597    1.2793    0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711    1.6896   -0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1770    0.7126   -0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8609    0.3849   -0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7690

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 0.66
12 0.28
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.65
22 0.5
3 -0.57
4 -0.14
5 0.2
6 -0.15
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 2 3 11 anion
6 4 6 7 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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00001E0A00000001

> <PUBCHEM_MMFF94_ENERGY>
33.2638

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 18408324367323785127
11062470 55 18410858763095246992
11401426 45 18130783464966272808
11543360 7 15482673528540036304
11769659 78 14692295002076436148
12138202 97 18113620113899919955
12251169 10 10881405330887411737
13839132 238 16951395521441039191
14911166 2 18272094915650322756
14943859 89 17167860884984729480
14993402 34 17418375800506291292
15775835 57 18411698794374159615
16945 1 18344148085639898898
18186145 218 18411142428742629484
19026448 4 17095531694764058986
19026448 5 15554461673440922226
20201158 50 18409170991266584131
20645477 70 18341333279817171527
21119208 17 16988844973271750013
21293036 1 18413672421940575850
22485316 2 12391509771777495412
23235685 24 18411417323523442152
23402539 116 16805599309130738515
23402655 69 18342451505276442885
23559900 14 18201162152774052600
25 1 18410290302561563347
2748010 2 17983580989999877586
528886 8 18343018899824650963

> <PUBCHEM_SHAPE_MULTIPOLES>
229.35
6.44
1.22
0.89
0.44
0.27
-0.11
-1.55
-1.4
-0.59
0.05
0.47
-0.09
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
472.782

> <PUBCHEM_SHAPE_VOLUME>
132.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0002072 (4-Methoxyphenylacetic acid)

Structure for BMDB0002072 (4-Methoxyphenylacetic acid)