Bovine Metabolome Database: Showing structure for BMDB0006116 (3-Hydroxyhippuric acid)

450268
  -OEChem-09032121123D

23 23  0     0  0  0  0  0  0999 V2000
    3.9596   -1.6644    0.4002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844   -1.1654   -1.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8666   -0.4851    1.4774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8422   -0.3414    0.3709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4835    0.7927   -0.3334 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8618    0.1429   -0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5090   -0.1343   -0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7643   -0.9067   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2740    1.4587   -0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898    0.6461   -0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788   -0.6405    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885    1.7250    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4910    0.6753    0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425   -0.1028    0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4559   -1.9377   -0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6136    2.3072   -0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2307    1.5790    0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0021    0.1091   -1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3098    1.6522   -0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9119    2.7498    0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5127    0.8963    0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8211   -1.2988    0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792   -0.9695    2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 22  1  0  0  0  0
  2  7  2  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
450268

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.53
10 0.36
11 0.08
12 -0.15
13 -0.15
14 0.66
15 0.15
16 0.15
17 0.37
2 -0.57
20 0.15
21 0.15
22 0.45
23 0.5
3 -0.65
4 -0.57
5 -0.73
6 0.09
7 0.54
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
3 3 4 14 anion
6 6 8 9 11 12 13 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>
6

> <PUBCHEM_CONFORMER_ID>
0006DEDC00000001

> <PUBCHEM_MMFF94_ENERGY>
30.8357

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18272649026260381636
10465860 228 17058951964988757349
10498660 4 13397806951936200691
10980938 120 18343017822178249580
11471102 22 18408889542059657744
12032990 46 18335701581649521222
12251169 10 18342174487810926319
12500047 106 17241315872887459629
12507560 40 18334570231065553485
12932764 1 18342451577863664660
13296908 3 18186796963493028908
14144814 61 18060134353554900756
14252887 29 18200309919176943962
15309172 13 18131349700443192159
15375462 189 18335970983668653506
15653759 3 18113053818293315581
15775835 57 18059856224368347521
16945 1 18131345281143371084
17844478 74 18114175324359073820
18186145 218 17561081418901961252
19026448 4 17894623743002467821
19107657 162 17385731334790315371
19107657 47 18341609309065039857
200 152 18272641360339818421
20279233 1 17967252013882387185
20281407 28 16805322171532673360
20361792 2 14056999468443833663
20528008 55 18260266382422517979
20645477 56 12751233718630488315
20645477 70 18339066108331033662
20871998 22 18056480552516020406
23048698 100 18202567293198439393
23402539 116 14117505520131835949
23557571 272 15936401243816316532
23559900 14 17675926499281281221
2748010 2 17554043243509667388
42 15 18335139778236005545
57812782 119 18113899368626126929

> <PUBCHEM_SHAPE_MULTIPOLES>
259.66
7.83
1.44
0.96
5.2
0.13
-0.03
-1.09
-2.28
-1.46
0.01
0.57
-0.16
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
540.438

> <PUBCHEM_SHAPE_VOLUME>
146.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0006116 (3-Hydroxyhippuric acid)

Structure for BMDB0006116 (3-Hydroxyhippuric acid)