ContaminantDB: Showing structure for CHEM011796: 3-Cyclohexene-1-carboxaldehyde, 4-(4-hydroxy-4-methylpentyl)-

91604
  -OEChem-10091912233D

37 37  0     1  0  0  0  0  0999 V2000
    4.1390   -0.4491    0.1489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5711    2.3161    0.4839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0249   -1.3164    0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1357    0.6337   -0.2332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3895   -0.9456   -1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -0.3509   -1.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1864   -2.1862    0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4376   -1.5403   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9351    0.0137    1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617   -0.2126    0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0564    0.4684   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7392   -0.8884    1.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9867    0.8685   -1.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3453    1.7014    0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226    1.8877   -0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1828    0.9463   -0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6635   -0.2164   -1.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3247   -1.8291   -1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8867    0.1276   -2.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5277   -1.1687   -1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681   -2.4183    1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049   -3.1469   -0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3182   -1.3976   -1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2684   -2.2434   -0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8176   -0.5916    1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8722    0.7871    1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9327    0.4954    0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8588   -0.4189    1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527   -1.1910    2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8990   -0.0044   -2.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1419    1.5372   -1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9077    1.3794   -1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485    2.4477    0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2920    2.1690    0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4549    1.4232    1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4500    2.4316   -1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0867   -1.1226   -0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 37  1  0  0  0  0
  2 15  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91604

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.68
11 0.28
12 -0.29
15 0.45
2 -0.57
29 0.15
3 -0.28
36 0.06
37 0.4
4 0.06
5 0.14
7 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 acceptor
3 11 13 14 hydrophobe
6 3 4 5 6 9 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000165D400000003

> <PUBCHEM_MMFF94_ENERGY>
18.226

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18339918311431159613
11137873 295 10519988162387966835
11615756 256 18188504500893245268
11615756 56 18413105078399459456
11715629 250 18201996642463510732
12596599 1 17346327036794802669
13618510 140 18335422335465477092
13764800 53 18187374241589153555
13897977 13 17749685098100470623
14251745 187 17986375892517836056
14289901 80 14201400525316340614
14787075 74 18187370982373757115
15775835 57 18202563951819299929
17802600 8 18341325639286116496
18186145 218 17988370355403011258
18981168 100 18115611252069003927
19107657 9 18260838093835001220
20112054 60 18337107968532334368
20233049 118 18410292493770435472
20304884 271 18050570642851037209
20653085 51 18055637218275440255
21524375 3 18411702079876876530
23419403 2 10801535823199905935
23557571 272 17913211154916584958
27216 239 18114463486504619865
305870 269 18189330182559951082
4028521 119 18340757200216966869
526903 126 18342447188291218841
5939293 188 16320054591652256697
8050 44 18261949631429267013
81228 2 17692254457729789322

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
6.59
2.16
1.3
4.47
0.38
-0.21
2.45
-0.13
-0.23
0.23
-0.32
0.03
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
584.613

> <PUBCHEM_SHAPE_VOLUME>
176

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM011796: 3-Cyclohexene-1-carboxaldehyde, 4-(4-hydroxy-4-methylpentyl)-

Structure for CHEM011796: 3-Cyclohexene-1-carboxaldehyde, 4-(4-hydroxy-4-methylpentyl)-