ContaminantDB: Showing structure for CHEM007355: PROPYL SORBATE

5368950
  -OEChem-10091916263D

25 24  0     0  0  0  0  0  0999 V2000
    1.6656   -0.3790   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6645    1.7030   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0189   -0.8619   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9608    0.2308   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4241   -0.2875    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6137    0.4833    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266   -0.3234    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8188    0.2880    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0691   -0.4390    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2678    0.1626    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5653   -0.5769    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8757   -1.5132    0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852   -1.5022   -0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665    0.8573    0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639    0.8567   -0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5904    0.3239    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1637   -1.0942    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6003    0.3365   -0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5378   -1.4051    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8824    1.3732   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0148   -1.5249    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3328    1.2481   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4250   -1.6625    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1468   -0.3088   -0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1472   -0.3077    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  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>
5368950

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
58
12
43
52
45
41
35
42
4
51
5
9
28
24
55
7
37
33
31
50
57
3
25
19
46
47
44
6
61
56
16
53
21
20
60
54
8
29
23
36
63
18
59
40
49
30
13
22
2
26
32
11
14
64
38
17
62
39
48
27
34
10
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
10 -0.29
11 0.14
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
4 0.28
6 0.71
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 2 acceptor
1 5 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>
0051EC7600000001

> <PUBCHEM_MMFF94_ENERGY>
8.1281

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 11959732672647415463
11287383 113 15864362375566649740
114248 4 16153428346132513774
12714333 28 13839985521137605798
12815109 37 18410855455838488742
13690532 89 18411982464110735275
14123238 8 18343302565250435126
14251718 22 16950566601253311131
14252887 29 17988652865256103622
15242439 84 17748825233126821803
17834072 33 18341332287689762452
17834076 25 14477242664939281751
187816 3 17385445410264428544
20645477 70 18041838403334797130
20719005 15 18410856555355397762
20724930 37 13902189287756697536
20767249 13 18409448076923842234
20767249 213 10519979370452807362
21119208 17 15430038755429229286
22485316 2 18409445886490651162
23402539 116 17275098423728252869
366044 4 18186802482605483051
42 15 18060702797124759051
42788 4 18410575084678916166
449060 50 15841831149152097652
68521 5 18336548209608368876

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
12.04
0.98
0.6
0.84
0.26
0
-3.3
-0.01
-0.23
0
0.02
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
400.045

> <PUBCHEM_SHAPE_VOLUME>
134.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007355: PROPYL SORBATE

Structure for CHEM007355: PROPYL SORBATE