Livestock Metabolome Database: Showing structure for LMDB00139 ((S)-3,4-Dihydroxybutyric acid)

150929
  -OEChem-09232116213D

16 15  0     1  0  0  0  0  0999 V2000
   -0.8131    1.1707    0.6469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1985    0.0251   -0.2572 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344   -0.7844    0.1800 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162    1.1539   -0.4229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847    0.0285   -0.2116 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4612   -0.8045    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0581   -0.7705    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426   -0.0188   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7726    0.3981   -1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4362   -1.1337    1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4968   -1.6804   -0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0949   -1.6805   -0.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1373   -1.0487    1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800    1.7548    0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1423    0.2636   -1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6691   -0.2822    0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  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  8  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
150929

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
15
3
19
12
23
8
22
17
7
4
9
20
6
24
1
14
5
11
16
10
21
18
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
14 0.4
15 0.4
16 0.5
2 -0.68
3 -0.65
4 -0.57
5 0.28
6 0.06
7 0.28
8 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 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>
00024D9100000002

> <PUBCHEM_MMFF94_ENERGY>
8.5554

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.591

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18410295825979235375
12932764 1 16588295103476090875
14325111 11 18334576884117295559
14390081 3 18334292106421504141
16714656 1 17917713513113667079
21040471 1 18193276514543788726
23552423 10 18334577957674633110
29004967 10 13110965339999526982
5084963 1 18335138674418873984
5460574 1 8935003672041419887

> <PUBCHEM_SHAPE_MULTIPOLES>
141.16
4.06
1.09
0.65
0.79
0.15
-0.01
-0.43
0.24
-0.21
-0.07
0.03
0.05
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
261.061

> <PUBCHEM_SHAPE_VOLUME>
88.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for LMDB00139 ((S)-3,4-Dihydroxybutyric acid)

Structure for LMDB00139 ((S)-3,4-Dihydroxybutyric acid)