ContaminantDB: Showing structure for CHEM025285: (Z)-2-Heptenal

5362616
  -OEChem-10171919373D

20 19  0     0  0  0  0  0  0999 V2000
   -3.7418   -0.7995    0.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494    0.4230   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7788   -0.7098   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2990   -0.0708   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995   -0.1676    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102    1.0418   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0324    0.8337    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5422   -0.5507   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248    1.0730   -0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040    1.0434    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484   -1.3247   -0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183   -1.3611    0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621   -0.6695   -0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1535   -0.7209    0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4006    0.4646   -0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3699    0.4266    0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9196   -0.9919    0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3495    2.0669    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7423    1.6512    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8112   -1.3708   -0.0226 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  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5362616

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
31
35
2
13
27
34
38
3
39
32
9
6
4
24
25
37
16
30
36
28
17
5
21
11
33
20
14
23
15
22
18
10
26
7
8
29
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
18 0.15
19 0.15
20 0.06
4 0.14
6 -0.29
7 -0.14
8 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 5 hydrophobe
4 2 3 4 6 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>
0051D3B800000001

> <PUBCHEM_MMFF94_ENERGY>
4.6867

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 12612752415108055942
12932764 1 15769481037755428972
14325111 11 18410856517101573252
177051 138 18412545396958218478
20211469 26 18272366482031928045
21293036 1 16081089294149953874
22485316 2 18412539907689307783
5460574 1 9151164359938702796

> <PUBCHEM_SHAPE_MULTIPOLES>
158.77
7.02
1.02
0.61
2.55
0.08
0
-2
0.07
-0.45
0
0.04
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
284.794

> <PUBCHEM_SHAPE_VOLUME>
102.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM025285: (Z)-2-Heptenal

Structure for CHEM025285: (Z)-2-Heptenal