ContaminantDB: Showing structure for CHEM025255: (1(10)E,4E,6a,9b)-9-(2-Methylpropanoyloxy)-1(10),4,11(13)-germacratrien-12,6-olide

131751160
  -OEChem-09042103403D

49 50  0     1  0  0  0  0  0999 V2000
    3.6712   -0.6321    0.1969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3405   -0.6171   -0.5041 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5960   -2.7332    0.2963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4041    0.0418    1.4334 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3580   -1.1685    0.2648 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0015   -1.1677   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846   -0.1023   -0.1659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0855   -0.1913    0.0403 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2136   -2.3854    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1999    1.2009    0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743    1.2695   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342   -1.9940    0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1506    2.4340    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599    3.5386    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648    3.5526    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6507    2.1677    0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8470    1.5931   -1.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870   -3.6520   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5709    2.7879   -1.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4243   -0.4397    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6710   -0.9461   -0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8943   -0.1317    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8708   -2.4252   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1662   -1.1040    1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4422   -2.1688   -0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1607   -1.0305   -1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3723    0.0254   -1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020   -0.3232    1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061    1.0989    1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6274    3.3992    1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8951    4.5139    0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2495    3.9680   -0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587    4.2297    1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7118    1.8285    1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0424    1.1704   -2.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8589    2.6655   -1.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7303    1.1789   -2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542   -3.9651   -0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6423   -4.4207   -0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7113    3.0966   -1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0706    1.9650   -1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2817    3.6209   -1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5338   -0.8112   -1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1059   -0.2394    1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7360    0.9338   -0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7815   -0.4531   -0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7506   -2.8181   -0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0039   -2.5934    0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0004   -3.0098   -0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  2  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  2  0  0  0  0
 10 13  2  0  0  0  0
 10 29  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131751160

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
152
121
56
96
94
139
24
119
142
108
63
156
149
151
52
101
58
122
138
70
123
99
107
161
46
146
54
98
72
140
137
75
106
159
145
157
127
128
143
144
80
155
68
36
66
14
124
126
148
9
102
59
125
23
135
65
136
61
28
67
55
44
147
113
39
87
71
88
164
86
32
117
21
97
133
93
74
64
33
22
45
15
112
82
105
34
29
150
50
53
118
10
165
162
129
130
12
90
41
2
95
18
134
19
37
26
132
163
111
47
104
79
51
83
89
31
153
30
7
114
109
69
131
62
103
5
91
49
16
20
141
3
40
81
76
92
57
38
85
11
84
4
73
116
48
78
43
60
154
25
115
77
120
6
8
100
42
35
17
110
158
27
160
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.43
10 -0.29
11 -0.28
12 0.71
13 -0.28
14 0.14
15 0.14
16 -0.29
17 0.14
18 -0.3
19 0.14
2 -0.43
20 0.66
21 0.06
29 0.15
3 -0.57
34 0.15
38 0.15
39 0.15
4 -0.57
5 0.14
7 0.42
8 0.42
9 -0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
3 21 22 23 hydrophobe
5 1 5 7 9 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
07DA5CF800000001

> <PUBCHEM_MMFF94_ENERGY>
51.331

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 17690279734677102181
10411042 1 18339641127332694162
10967382 1 18339640148306419362
1100329 8 18195805396104769840
11045515 52 18188771626246959605
11578080 2 17272535440259135993
12107183 9 18198351663377296489
12553582 1 18341041922226064758
12788726 201 18045781187227437851
13009979 54 17846233128267953187
13140716 1 18193549193665094658
13533116 47 18339644563986740259
13544653 18 18335708221716537475
138480 1 18411980269319325536
14117953 113 18129098927475175503
14178342 30 17833820582920976778
14251757 5 16541037767534979390
14787075 74 18260555498315236498
14790565 3 17832710449412134453
14863182 85 18338794632650136808
15042514 8 17907576930760058114
15927050 60 17837491113621904974
17980427 26 17770483537514666285
1813 80 18200887162132628367
19591789 44 17761220216527117530
20645477 70 18261105331184886483
21041028 32 18341327782554061316
21285901 2 17677316329861812389
21421861 104 18197523807977389417
23419403 2 18189595229402669749
23557571 272 18053665772468014406
23559900 14 18411973681182430539
2748010 2 18195510507744805228
31174 14 18409721893757566988
3421961 26 18412259562431336561
350125 39 18408882979735076188
5104073 3 17910379599386139706
57527306 92 15720793748303306308
59682541 52 18195498546820075679
6443956 14 18410011039799225149
70251023 43 18334576793954930147
7471813 234 18271798012892674053
8272917 22 18339645658786656229

> <PUBCHEM_SHAPE_MULTIPOLES>
449.85
8.82
4.61
1.02
12.66
0.66
0.25
-6.12
-0.4
-4.92
-0.24
0.08
0.64
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
921.972

> <PUBCHEM_SHAPE_VOLUME>
259.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM025255: (1(10)E,4E,6a,9b)-9-(2-Methylpropanoyloxy)-1(10),4,11(13)-germacratrien-12,6-olide

Structure for CHEM025255: (1(10)E,4E,6a,9b)-9-(2-Methylpropanoyloxy)-1(10),4,11(13)-germacratrien-12,6-olide