Bovine Metabolome Database: Showing structure for BMDB0000822 (p-Hydroxymandelic acid)

328
  -OEChem-09232116323D

20 20  0     1  0  0  0  0  0999 V2000
   -1.9317   -1.8194   -0.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9314    0.4100   -0.3669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082    1.6820    0.6618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3062    0.4116   -0.8600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014   -0.3516    0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5502   -0.6247    0.4775 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7788   -0.3282    1.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3734   -0.1189   -1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1339   -0.0718    1.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7286    0.1374   -1.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088    0.1609   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571    0.5126    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -0.7892    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4241   -0.5072    2.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2992   -0.1359   -1.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8094   -0.0562    1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    0.3172   -2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8376   -2.0372    0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3915    0.3879    0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7888    2.4059    0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  1  0  0  0  0
  3 20  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
328

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 -0.15
11 0.08
12 0.66
14 0.15
15 0.15
16 0.15
17 0.15
18 0.4
19 0.45
2 -0.53
20 0.5
3 -0.65
4 -0.57
5 -0.14
6 0.48
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 12 anion
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0000014800000001

> <PUBCHEM_MMFF94_ENERGY>
21.7634

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.586

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 16081088169184987944
12138202 97 18202558484310374615
124424 183 17775284937478661142
12491281 212 18261403225658247448
12716758 59 18271813401591878899
12897270 3 15913323563853295521
12932764 1 18271528684036172754
13839132 238 18128822945313086869
15775835 57 17821728321162157757
16945 1 18272932725861327146
17844478 74 17346324846640855187
18534176 82 18202285835501941423
20201158 50 16702024166489189382
21293036 1 15985101929409196832
23402539 116 18272362071237756341
2748010 2 15265637698528260054
5084963 1 15841543111001141554
528886 8 16588020234074614104
63268167 104 17240197720648048488

> <PUBCHEM_SHAPE_MULTIPOLES>
223.48
5.05
1.23
1.09
0.65
0.05
0.03
-0.9
-0.96
0.43
0.02
-0.97
0.1
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
467.154

> <PUBCHEM_SHAPE_VOLUME>
126.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0000822 (p-Hydroxymandelic acid)

Structure for BMDB0000822 (p-Hydroxymandelic acid)