ContaminantDB: Showing structure for CHEM006689: 4-METHYLPENT-2-ENOIC ACID

642039
  -OEChem-10091916093D

18 17  0     0  0  0  0  0  0999 V2000
   -2.7324   -0.9757    0.3420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904    1.1952   -0.2021 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486    0.0948   -0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7241    1.0068    0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177   -1.3676   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722    0.4194   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232   -0.4299    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9167    0.0570    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2714    0.3320   -1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311    2.0633    0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459    0.8213    1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8029    0.8423    0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -1.6758    0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8174   -2.0361   -0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968   -1.5188   -0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2284    1.4563   -0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3458   -1.4743    0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6747   -0.7043    0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
642039

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
16 0.15
17 0.15
18 0.5
2 -0.57
3 0.14
6 -0.29
7 -0.14
8 0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0009CBF700000001

> <PUBCHEM_MMFF94_ENERGY>
8.5092

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.353

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18262513809590328241
12932741 1 18412546483331574532
12932764 1 18059858384736644252
14325111 11 18410856555350097053
14390081 3 18343299279632284104
15310529 11 18272930544086492927
19973954 147 18412266116425225728
21040471 1 18337113461932694982
23552423 10 18113625555612628950
29004967 10 18408605876791946920
3248919 1 17603871125720365711
5460574 1 9295296031650563420

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
4.57
1.26
0.68
0.79
0.12
0.01
-0.05
0.49
-0.35
0.06
-0.14
-0.04
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
283.258

> <PUBCHEM_SHAPE_VOLUME>
96.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006689: 4-METHYLPENT-2-ENOIC ACID

Structure for CHEM006689: 4-METHYLPENT-2-ENOIC ACID