Livestock Metabolome Database: Showing structure for LMDB01065 (4-Hydroxypentenoic acid)

114539
  -OEChem-10111911343D

18 17  0     1  0  0  0  0  0999 V2000
   -2.8622    0.9894   -0.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585   -0.8360   -0.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1811    1.2060    0.3997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5412    0.4524   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393   -0.0836   -0.3461 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6030   -0.5354   -0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3667   -1.2522    0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667    0.0594    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5246    0.8027    1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3587    1.3551   -0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9918   -0.3808   -1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856   -0.8791   -1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869   -1.4000    0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417   -2.1340    0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3213   -0.9813    1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4071   -1.5238    0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6200    1.7019   -0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8465   -0.4512   -0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  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
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
114539

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
15
11
10
8
14
7
4
18
16
5
9
13
2
17
3
1
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
17 0.4
18 0.5
2 -0.65
3 -0.57
5 0.28
6 0.06
8 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
3 2 3 8 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
0001BF6B00000006

> <PUBCHEM_MMFF94_ENERGY>
6.3083

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18262511636415887361
12932741 1 18409728469310201639
12932764 1 17917713560152468556
14325111 11 18410855481719062342
14390081 3 18413101766905749665
19973954 147 18410013268650024265
23552423 10 18113620109546592318
29004967 10 18272937141129931298
3248919 1 18260821639630556724
5460574 1 9295291646478404719

> <PUBCHEM_SHAPE_MULTIPOLES>
147.03
4.69
1.18
0.67
0.49
0.02
-0.01
0.17
-0.14
-0.26
-0.11
-0.07
0.04
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
267.728

> <PUBCHEM_SHAPE_VOLUME>
94.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for LMDB01065 (4-Hydroxypentenoic acid)

Structure for LMDB01065 (4-Hydroxypentenoic acid)