ContaminantDB: Showing structure for CHEM006888: 2-TRANS-6-TRANS-NONADIENAL

636687
  -OEChem-10091916173D

24 23  0     0  0  0  0  0  0999 V2000
   -3.3854   -1.6530    0.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0691    2.0978   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224    2.2021    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6786    0.8131    0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616   -1.3730    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.0895   -0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2311    1.0995   -0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369   -2.4966    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9529    0.2241    0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7098   -0.8247   -0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5993    2.9330    0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    2.2112   -1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8035    3.1622   -0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5539    2.2110    1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6517    0.6305    1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2739   -1.2444    1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7023   -1.6395   -0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776    0.0871   -1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136    1.0428   -1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247   -2.6695   -0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0058   -2.2695    0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026   -3.4275    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0009    0.2480    1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6336   -0.8240   -1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
636687

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
50
3
34
6
58
19
21
38
23
60
32
54
44
56
4
33
9
15
27
42
13
36
59
40
24
55
10
5
46
16
53
26
8
17
18
39
35
11
43
49
20
25
28
22
12
51
31
52
47
57
41
14
30
37
48
7
45
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.5
15 0.15
18 0.15
19 0.15
2 0.14
23 0.15
24 0.06
3 0.14
4 -0.29
5 0.14
6 -0.29
7 -0.29
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 8 hydrophobe
4 2 3 4 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0009B70F00000001

> <PUBCHEM_MMFF94_ENERGY>
0.9077

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 17983556538419194047
1420 336 17687466762884226362
14251705 54 18409731785141563771
14251711 518 18271514398864501462
14251717 144 18195520630877629687
20201158 50 18334855073322712067
20645477 70 18118392085175783879
20724930 14 18267301108913615594
20724930 33 18192707835320421762
23500284 5 18341055116439035593
23530152 11 17472985472098559124
23552423 10 18408610278959774317
66348 1 18267863882863139502
8199 65 18194118748835059814

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
4.9
2.85
0.69
1.31
0.14
-0.01
3.72
-0.03
-0.33
0.14
0
-0.03
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
366.612

> <PUBCHEM_SHAPE_VOLUME>
126.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006888: 2-TRANS-6-TRANS-NONADIENAL

Structure for CHEM006888: 2-TRANS-6-TRANS-NONADIENAL