Livestock Metabolome Database: Showing structure for LMDB00680 (Acrylic acid)

6581
  -OEChem-09042103563D

9  8  0     0  0  0  0  0  0999 V2000
   -1.5601   -0.8029   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6543    1.2846    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867   -0.5993    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5281    0.0687    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558    0.0489   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7840   -1.6853    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8883   -0.5054   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117    1.1318   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282   -0.3460   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6581

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
2 -0.57
3 -0.14
4 0.71
5 -0.3
6 0.15
7 0.15
8 0.15
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 5 hydrophobe
3 1 2 4 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000019B500000001

> <PUBCHEM_MMFF94_ENERGY>
7.3501

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.354

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9222963564069347427
16714656 1 18271251620064578622
20096714 4 18121502341097559736
21015797 1 9727338139253563635
21040471 1 17978510832319769088
29004967 10 18264213671746817163
5460574 1 9223238442308594306
5943 1 14750553389983147225

> <PUBCHEM_SHAPE_MULTIPOLES>
91.16
2.08
1.03
0.58
0.62
0.2
0
-0.2
0
-0.3
0
0.05
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
164.979

> <PUBCHEM_SHAPE_VOLUME>
58.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for LMDB00680 (Acrylic acid)

Structure for LMDB00680 (Acrylic acid)