Bovine Metabolome Database: Showing structure for BMDB0109702 (3-Hydroxybenzaldehyde)

101
  -OEChem-10101915563D

15 15  0     0  0  0  0  0  0999 V2000
    2.6924   -1.2201   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1912   -0.1687   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8256   -0.2157    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3139   -1.0202    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804   -0.4355    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6986    1.1735   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7072    0.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5677    1.7582   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1462   -0.8251   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2249   -2.1041    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724    1.8199   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880    1.4216   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6667    2.8397   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1827   -1.9278   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4804   -0.6499   -0.0007 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  9  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.53
10 0.15
11 0.15
12 0.15
13 0.15
14 0.06
15 0.45
2 -0.57
3 0.09
4 -0.15
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000006500000001

> <PUBCHEM_MMFF94_ENERGY>
20.1433

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
14128692 85 18412548712461838014
16945 1 18266740366547075557
18185500 45 18269835470330646454
20871998 22 18271253698760489926
21040471 1 17834114529975896640
23402655 69 18340753906820972581
23552423 10 18260552220706160662
241688 4 18337111138160404144
2748010 2 18338509755558161436
29004967 10 18335422421306729337
5084963 1 18272369754427840034

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
3.46
1.59
0.6
1.59
0.41
0
-1.03
0
-0.62
0
-0.01
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
363.003

> <PUBCHEM_SHAPE_VOLUME>
98.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0109702 (3-Hydroxybenzaldehyde)

Structure for BMDB0109702 (3-Hydroxybenzaldehyde)