Livestock Metabolome Database: Showing structure for LMDB00144 (3-Hydroxybutyric acid)

441
  -OEChem-03112021543D

15 14  0     1  0  0  0  0  0999 V2000
   -1.1912   -1.0116   -0.8852 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2179    0.6902   -0.6257 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4928   -0.9861    0.7245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195   -0.1460    0.2479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0285    0.8048    0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5539    0.5867    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823    0.0619    0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1481   -0.7706    1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0096    1.4851    1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1041    1.4024   -0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6358    1.2712    1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6798    1.1588   -0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3850   -0.1254    0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9329   -1.6345   -0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683    0.2013   -0.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
3
6
10
12
5
8
9
4
2
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
14 0.4
15 0.5
2 -0.65
3 -0.57
4 0.28
5 0.06
7 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
3 2 3 7 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
000001B900000001

> <PUBCHEM_MMFF94_ENERGY>
5.1821

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 15913323632388045433
14390081 3 18410576222845730401
16714656 1 18130797749774467005
18185500 45 18411129260035289802
20096714 4 18410014363818926217
21040471 1 17917429774673237153
24536 1 17531232972384253889
29004967 10 17312828168776018609
5460574 1 10087641485700540129

> <PUBCHEM_SHAPE_MULTIPOLES>
126.45
3.13
1.02
0.8
0.46
0.1
-0.03
-0.43
-0.06
-0.01
-0.05
-0.07
0.11
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
231.078

> <PUBCHEM_SHAPE_VOLUME>
80.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for LMDB00144 (3-Hydroxybutyric acid)

Structure for LMDB00144 (3-Hydroxybutyric acid)