Livestock Metabolome Database: Showing structure for LMDB00365 (Salicylic acid)

338
  -OEChem-09032120113D

16 16  0     0  0  0  0  0  0999 V2000
    0.2626   -2.1794   -0.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2319    1.3945   -0.4792 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659   -0.6561    0.4730 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2790    0.2094    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4094   -0.9983   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275    1.4075    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8043   -1.0077   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8223    1.3979    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5108    0.1904    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349    0.2418    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796    2.3632    0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3539   -1.9410   -0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3728    2.3304    0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5968    0.1831    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805   -2.9057   -0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128    1.4077   -0.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
338

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.53
10 0.63
11 0.15
12 0.15
13 0.15
14 0.15
15 0.45
16 0.5
2 -0.65
3 -0.57
4 0.09
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0000015200000001

> <PUBCHEM_MMFF94_ENERGY>
27.8862

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 18117839897809013233
14325111 11 18410575080400026481
16945 1 18338238133267777341
18185500 45 17976820109853530318
21040471 1 18412824694054012216
23552423 10 18335140869041894566
241688 4 17185599014007255723
2748010 2 18410856602710879397
29004967 10 15647048283024173044
369184 2 18413102879165031913
5084963 1 18202282476673803808

> <PUBCHEM_SHAPE_MULTIPOLES>
188.19
3.22
1.81
0.63
0.61
0.36
0
-0.49
-0.06
-0.05
0.09
0.04
-0.03
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
398.38

> <PUBCHEM_SHAPE_VOLUME>
105.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for LMDB00365 (Salicylic acid)

Structure for LMDB00365 (Salicylic acid)