Bovine Metabolome Database: Showing structure for BMDB0002404 (Alpha-Hydroxyhippuric acid)

450272
  -OEChem-09032120293D

23 23  0     1  0  0  0  0  0999 V2000
    2.8760    1.7996    0.5080 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2583   -1.2921    1.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566   -0.9143   -1.4714 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3293   -0.5040   -0.4438 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267    0.5710    0.1984 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4062   -0.1161    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    0.4901    0.4973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0029   -0.3362    0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2626   -1.1963    0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8102    1.1616   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5809   -0.9898   -0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1286    1.3681   -0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0140    0.2924   -0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1168   -0.3339   -0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4655    0.0325    1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564    1.2805   -0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9401   -2.2015    0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1644    2.0303   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2702   -1.8274   -0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4688    2.3676   -0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0409    0.4534   -0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7834    1.7436    0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8936   -1.4568   -2.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 22  1  0  0  0  0
  2  8  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  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  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>
450272

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
16
6
17
8
5
9
3
15
14
10
13
4
11
2
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.68
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.66
16 0.37
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.4
23 0.5
3 -0.65
4 -0.57
5 -0.73
6 0.09
7 0.64
8 0.54
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
3 3 4 14 anion
6 6 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0006DEE000000001

> <PUBCHEM_MMFF94_ENERGY>
30.3521

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.705

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412539937780757993
12932764 1 18259981548596824105
13296908 3 18342737446512583161
13705890 14 17918272065020486298
14325111 11 18335978744189052817
14993402 34 16805324413563747679
15219456 202 18272650185764518296
15775835 57 17895193264192314341
18186145 218 18408319986420291409
1986462 14 18408604755926815055
200 152 17132114632362835526
20201158 50 18130793334664176894
20279233 1 18273496775426693814
20361792 2 14836400328759680793
20645476 183 16660367020971741995
20645477 70 17917996074643374390
20671657 53 17632308826269169276
22485316 2 15697995228197123687
23402539 116 18259700086758093108
23557571 272 18191872446600521739
23559900 14 18409446990924740488
2748010 2 17755016737795510875
4028521 119 18259977159330301205
4990 188 18413107238757232511
57812782 119 18343864415802901076
69090 78 18272365408021358127
7364860 26 18117827811755517163
8030462 33 17822287972517210507
93112 12 18413670218506354004

> <PUBCHEM_SHAPE_MULTIPOLES>
259.66
7.52
1.43
0.98
2.04
0.26
-0.05
0.25
-2
-0.33
0.12
0.45
-0.23
0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
540.104

> <PUBCHEM_SHAPE_VOLUME>
146.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0002404 (Alpha-Hydroxyhippuric acid)

Structure for BMDB0002404 (Alpha-Hydroxyhippuric acid)