ContaminantDB: Showing structure for CHEM005950: 2,4-HEXADIENYL PROPIONATE

6386721
  -OEChem-09042104293D

25 24  0     0  0  0  0  0  0999 V2000
   -1.3941    0.1807   -0.3078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0629   -1.2363    0.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5532    1.0878   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4485   -0.8761   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6798   -0.1365    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0009    0.8025    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8895   -0.3585   -0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9692   -0.3640    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    0.1337   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3401    0.1280    0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6799    0.6388    0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1627    1.8706    0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4991    1.4320   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4228   -1.2643    0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430   -1.6861   -0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0886    0.4608    1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6075    1.7060    0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4202    0.0237   -0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633    0.0325   -1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8887   -0.7586    1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3420    0.5278   -1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2689   -0.2640    1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6788    1.0171   -0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9913    1.4521    0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4216   -0.1629    0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 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  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6386721

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
32
101
73
90
47
84
54
39
44
57
95
81
66
34
105
67
20
28
31
99
18
49
91
92
52
94
2
79
11
63
86
75
104
30
53
58
29
88
74
9
98
33
69
35
7
37
42
82
89
76
23
68
96
59
45
97
36
46
103
65
15
87
27
26
48
100
40
17
21
102
25
16
56
43
72
4
85
62
51
71
80
14
24
6
78
60
83
38
41
61
5
77
93
55
50
10
12
8
13
70
3
22
64
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 -0.29
11 0.14
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
3 0.06
4 0.42
5 0.66
7 -0.29
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 2 acceptor
1 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0061742100000001

> <PUBCHEM_MMFF94_ENERGY>
4.2224

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18272374169976155400
114248 4 11887949956389830944
12714333 28 15769772451196811440
13214271 11 18342737433817579143
13690532 89 8718827596056907188
14251718 22 9871744702838698234
14252887 29 15213296388196565512
14455015 7 13840258157562193040
15501527 16 18342459252790763920
15501527 24 13182729351500509485
17834076 25 18272932712955423448
18342897 14 18410572894688908272
187816 3 14045741529989665006
20432913 95 14273737322066751000
20605781 2 18131069333483621528
20645477 56 18342458136410314839
20645477 70 16988288560464425278
20767249 13 9223232940661164548
20767249 213 18411980260977245725
20828058 44 17821447984499480138
21119208 17 13758351172047171896
23402539 116 18060131055215047068
23402655 69 16487256543145537204
26918003 58 14779269704659755653
42 15 15068624872394980733
42788 4 18413107264664114724
449060 50 18335702719399097367

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
12.04
1.02
0.71
5.06
0.03
0.01
-4.39
-1.63
-0.72
-0.03
0.11
0.02
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
399.214

> <PUBCHEM_SHAPE_VOLUME>
134.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005950: 2,4-HEXADIENYL PROPIONATE

Structure for CHEM005950: 2,4-HEXADIENYL PROPIONATE