ContaminantDB: Showing structure for CHEM041432: (E,Z)-2,4-heptadienal

20307
  -OEChem-10221923113D

18 17  0     0  0  0  0  0  0999 V2000
   -4.0931   -0.3325   -0.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1805    0.3583   -0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8107    0.5748    0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8214   -0.9040    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6891    0.0887   -0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6269    0.3075    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7396   -0.1826   -0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0423    0.0898    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1294    0.2890   -1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058    1.2287   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7583    1.1503    1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2350   -1.7935   -0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9127   -0.8549    1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8254   -1.0321   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7543   -0.4943   -1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849    0.8970    1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7330   -0.7754   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185    0.6950    1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  2  3  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  3  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20307

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
5
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
11 0.15
15 0.15
16 0.15
17 0.15
18 0.06
2 0.14
3 -0.29
5 -0.15
6 -0.15
7 -0.14
8 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 4 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00004F5300000001

> <PUBCHEM_MMFF94_ENERGY>
2.7422

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 10303814280509152747
12932764 1 15574984121949477585
14325111 11 18410293631177054976
177051 138 18201721721839197238
190213 19 17458064875881395653
21293036 1 14634874145445211830
22485316 2 18335416885109786818
5460574 1 9367351426718119701

> <PUBCHEM_SHAPE_MULTIPOLES>
158.77
7.47
0.8
0.68
1.44
0.05
0
1.54
0.13
-0.48
0.03
-0.05
-0.01
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
290.752

> <PUBCHEM_SHAPE_VOLUME>
100.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM041432: (E,Z)-2,4-heptadienal

Structure for CHEM041432: (E,Z)-2,4-heptadienal