ContaminantDB: Showing structure for CHEM044346: (E,E,E)-2,7-dimethylocta-2,4,6-trienedial

6437347
  -OEChem-10101915423D

24 23  0     0  0  0  0  0  0999 V2000
   -5.2237   -0.7186   -0.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3359   -1.6464    0.2640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832    0.1149    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823    0.4218   -0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7090   -0.3109   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9080    0.8473   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5223    0.5198    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214    0.0164   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4854    1.5204    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4350    1.2412   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0213   -0.9529   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3624   -1.0528   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5127   -1.3789   -0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7376    1.9190    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6551    1.5944    0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165   -1.0616   -0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0897    1.6276    1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6876    2.2644    0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1112    1.7752   -0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2072    2.3114    0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0281    0.9908    0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0431    1.0614   -0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6490   -1.9875   -0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988   -1.6100   -0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6437347

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.14
11 0.5
12 0.5
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.57
23 0.06
24 0.06
3 -0.12
4 -0.12
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
006239E300000001

> <PUBCHEM_MMFF94_ENERGY>
18.9708

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 17313387794910036501
10912923 1 17988929989362020955
11987891 38 18411140238045804683
12932764 1 17418083347498349788
13167823 11 18411698781341739799
13690532 89 18409729556053127811
14123238 8 18131071562555778437
14325111 11 18411138030400810140
15242433 33 18412263973241586070
15477762 27 18334859433226213932
177051 138 18411982451151941414
17834072 33 18411981390416358196
17834074 16 18334016120186521363
17834076 25 18334296500600458772
18186145 218 17603865585370887352
190213 19 17603588542742345405
1986462 14 18335421236243980261
20279233 1 17676492769661095472
20645477 70 18410857629677899390
22485316 2 18412261757006611351
23402539 116 18272364287773203461
42 15 18412265021250347543
4214541 1 18411138000452245989
42788 4 18411419535684910981
449060 50 18337389452252226796
5104073 3 18412545388030622641
522135 26 18409450289085044886
573450 72 18342453703946043347
77779 3 18410576175621877261

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
10.98
1.42
0.61
2.28
0.04
-0.01
1.7
0.17
-0.61
0.05
-0.04
-0.01
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
453.384

> <PUBCHEM_SHAPE_VOLUME>
142.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044346: (E,E,E)-2,7-dimethylocta-2,4,6-trienedial

Structure for CHEM044346: (E,E,E)-2,7-dimethylocta-2,4,6-trienedial