Bovine Metabolome Database: Showing structure for BMDB0000779 (Phenyllactic acid)

1303
  -OEChem-10042218573D

22 22  0     1  0  0  0  0  0999 V2000
    1.3583    1.4920   -1.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312   -1.4161    1.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7391    0.6101    1.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763    0.1581   -0.5741 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3781    0.0852   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5898   -0.7697   -1.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0483    1.2191    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678   -1.1170   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9335   -0.1761    0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4082    1.1509    0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4278   -1.1853   -0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980   -0.0513    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5146   -1.8326   -1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307   -0.5921   -2.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6437   -0.5634   -1.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5355    2.1656    0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5762   -2.0216   -0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9295    2.0326    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646   -2.1220   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052    1.5472   -1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1565   -0.1049    0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2966   -1.5874    1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  2  0  0  0  0
  8 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1303

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
5
1
2
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 -0.15
11 -0.15
12 -0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.65
20 0.4
21 0.15
22 0.5
3 -0.57
4 0.48
5 -0.14
7 -0.15
8 -0.15
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_CONFORMER_ID>
0000051700000004

> <PUBCHEM_MMFF94_ENERGY>
29.8396

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.512

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18059576931635657627
11031198 65 14189301511885321784
12326174 3 16008754602065731498
12423570 1 14889341122205369572
12524768 44 18202850958819460949
12932764 1 17676783027882979549
13839132 238 17774442676726814785
15219456 202 17489592238136907982
15775835 57 18412545388209918289
16945 1 18187372016985894215
19973954 147 17274549715263906145
20559304 39 18186527587607892065
20645464 45 17775283841919031355
20871998 184 17702097169888684479
21040471 1 18199480869849592317
22445834 79 18187920638686031259
23552423 10 18261403290198645527
2748010 2 18129395834147573749
29004967 10 16153705414340831948
3248919 1 18343308080436751805
369184 2 18341038658261429283
5084963 1 17987537926063238565
8030462 33 17749683942907164317

> <PUBCHEM_SHAPE_MULTIPOLES>
229.35
4.16
1.45
1.2
1.14
0.01
-0.04
-0.2
0.88
0.24
-0.11
-1.03
0.15
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
478.379

> <PUBCHEM_SHAPE_VOLUME>
130

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0000779 (Phenyllactic acid)

Structure for BMDB0000779 (Phenyllactic acid)