ContaminantDB: Showing structure for CHEM006679: 2-METHYLPENTANAL

31245
  -OEChem-09042103523D

19 18  0     1  0  0  0  0  0999 V2000
    1.8498   -1.6433   -0.1460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7478    0.7211    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141    0.5096   -0.2918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6390   -0.4721   -0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468    1.7547    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0931   -0.2058    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -0.6641    0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029    0.8937    1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1371    1.6227   -0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7564    0.3102   -1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   -1.3710    0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5665   -0.6790   -1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601    2.6218   -0.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5413    1.9931    1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906    1.6061   -0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7124   -1.0688   -0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4772    0.6655   -0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054   -0.0224    1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3935   -0.5931    1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  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 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31245

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
19 0.06
3 0.06
7 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 5 hydrophobe
1 6 hydrophobe

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00007A0D00000001

> <PUBCHEM_MMFF94_ENERGY>
2.7127

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18128255782239536273
20711978 78 18340757195853252557
21040471 1 17833269001471356156
23552333 60 18272939340221830329
23552423 10 18407760335228346735
23552449 11 18188477030118623481
29004967 10 18187364367517440169

> <PUBCHEM_SHAPE_MULTIPOLES>
138.19
3.59
1.56
0.66
2.94
0.05
0.01
0.34
0.12
-1.34
-0.02
0
0
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
243.554

> <PUBCHEM_SHAPE_VOLUME>
91.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006679: 2-METHYLPENTANAL

Structure for CHEM006679: 2-METHYLPENTANAL