Bovine Metabolome Database: Showing structure for BMDB0012141 ((R)-2,3-Dihydroxy-isovalerate)

440279
  -OEChem-09042100233D

19 18  0     1  0  0  0  0  0999 V2000
   -1.1242   -1.5675   -0.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990    1.8521   -0.3585 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5703   -1.4443   -0.3801 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3283    0.5013    0.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0956   -0.1570    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606    0.4507   -0.6013 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1300    0.0609    1.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3716    0.4303   -0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1264   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1445    0.2944   -1.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0222   -0.4024    2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1327    1.1236    1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729   -0.4163    2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597    1.5055   -0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3901    0.2634   -1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2634   -0.0641   -0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0997   -1.7123   -1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171    2.2239   -0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143   -1.8264   -0.0575 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  6  1  0  0  0  0
  2 18  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440279

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
7
2
6
3
4
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.68
17 0.4
18 0.4
19 0.5
2 -0.68
3 -0.65
4 -0.57
5 0.28
6 0.34
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 9 anion
3 5 7 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0006B7D700000001

> <PUBCHEM_MMFF94_ENERGY>
13.3307

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.669

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 14901085538635780505
18185500 45 18341335607678454598
21040471 1 18408887308586843711
21922407 69 17767718248368562849
24536 1 17630634368475120477
29004967 10 18334020501010542888
369184 2 18409721863661049898
5084963 1 17773589412785512558

> <PUBCHEM_SHAPE_MULTIPOLES>
161.74
2.7
1.37
1.02
0.3
0
-0.44
0.04
0.04
0.15
0.24
-0.35
-0.02
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
308.461

> <PUBCHEM_SHAPE_VOLUME>
100.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0012141 ((R)-2,3-Dihydroxy-isovalerate)

Structure for BMDB0012141 ((R)-2,3-Dihydroxy-isovalerate)