Bovine Metabolome Database: Showing structure for BMDB0002939 (Methyl isobutyl ketone)

7909
  -OEChem-09032120333D

19 18  0     0  0  0  0  0  0999 V2000
   -1.4684   -0.9422   -0.8413 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633   -0.1090   -0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0342    0.7975   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330   -1.1623    0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5406    0.7334   -0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907    0.0530   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4121    0.6296    0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999   -0.6304   -1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110    1.5604   -0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0932    1.3186    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2305   -1.7806    0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3673   -0.6944    1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4698   -1.8341    0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4236    0.1025   -0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597    1.2685    0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5220    1.4735   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125    1.6548    0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3173    0.0319    0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1364    0.6106    1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7909

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
3 0.06
6 0.45
7 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00001EE500000001

> <PUBCHEM_MMFF94_ENERGY>
5.2941

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 17917991702308787472
16714656 1 18060146422444689981
18185500 45 18410284826494098206
20096714 4 18412829092148106524
21040471 1 17632016330126782549
23235685 24 17749116616345313832
23552333 60 18336828580846484832
24536 1 17346585379051036388
29004967 10 17313109635168056328
5460574 1 9223232927280546349

> <PUBCHEM_SHAPE_MULTIPOLES>
138.19
3.41
1.14
0.87
0.18
0.2
0.01
-0.59
0.34
-0.36
0.1
0.22
0.15
-0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
246.485

> <PUBCHEM_SHAPE_VOLUME>
90.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0002939 (Methyl isobutyl ketone)

Structure for BMDB0002939 (Methyl isobutyl ketone)