Bovine Metabolome Database: Showing structure for BMDB0096052 (m-Methylhippuric acid)

99223
  -OEChem-09042100463D

25 25  0     0  0  0  0  0  0999 V2000
   -0.8006   -1.2565   -1.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6632   -0.7443    0.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1625    0.0600    1.6634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4854    0.7826   -0.3858 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8568    0.1241   -0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0730   -0.6222    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553   -0.9123   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2762    1.4507   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172   -0.1779   -0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924    0.7043    0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5939    1.7409    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8939    0.6190   -0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0343   -1.7303    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591   -0.0382    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4351   -1.9494   -0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6190    2.2872   -0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5163    0.9438    0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9228    2.7736    0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2260    1.6144    0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0128   -0.0030   -1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3357    1.6049   -0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8273   -2.5949   -0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0652   -1.4209    0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9636   -2.0416    1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0925   -1.1626    0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 14  1  0  0  0  0
  2 25  1  0  0  0  0
  3 14  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
99223

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
21
14
25
17
29
19
8
27
10
3
24
5
26
16
11
13
20
22
18
28
23
7
2
4
6
12
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 -0.15
11 -0.15
12 0.36
13 0.14
14 0.66
15 0.15
16 0.15
17 0.15
18 0.15
19 0.37
2 -0.65
25 0.5
3 -0.57
4 -0.73
5 0.09
6 -0.14
7 -0.15
8 -0.15
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
3 2 3 14 anion
6 5 6 7 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001839700000001

> <PUBCHEM_MMFF94_ENERGY>
31.9164

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 17202503099251862319
10498660 4 13757530864070765803
10980938 120 18413388761100013108
11471102 22 18334580143897285472
11543360 7 15647350601883431254
11615757 297 18272936033155073409
12032990 46 18262516988219516118
12251169 10 18341611537831170238
12500047 106 17023454232318215549
12507560 40 18333725806130114333
13296908 3 18113613465274377092
13675066 3 17060339578458892870
14144814 61 18201998832712403772
14252887 29 18270677559579693986
15309172 13 18202562865250785047
15375462 189 18262787485465851946
15653759 3 17967249771740919957
16945 1 18201430342757488564
17844478 74 18040711450701699860
19026448 4 17748819704981919501
19107657 162 17095530625211629467
19107657 47 18411414003751287433
200 152 18343291579488866349
20279233 1 17676205788451960617
20281407 28 16081087060740625233
20645477 56 13038900045301320195
20645477 70 18335970987414949390
20871998 22 18127129667900768678
22485316 2 14490188332056188585
23048698 100 18343584061849681977
23402539 116 15267044931504033749
23557571 272 16081078282318141764
23559900 14 17313105254290709165
2748010 2 17624691255077271110
42 15 18335420149263715839
57812782 119 17894911841040216857

> <PUBCHEM_SHAPE_MULTIPOLES>
265.52
8
1.54
0.98
4.83
0.12
-0.13
-1.92
-2.27
-1.57
0.01
0.68
-0.12
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
549.001

> <PUBCHEM_SHAPE_VOLUME>
152.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0096052 (m-Methylhippuric acid)

Structure for BMDB0096052 (m-Methylhippuric acid)