ContaminantDB: Showing structure for CHEM035711: Vernolic acid

5283014
  -OEChem-10101908583D

53 53  0     1  0  0  0  0  0999 V2000
   -4.6041   -2.0470    0.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0528   -1.1267   -0.5388 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8152    1.0264   -1.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2464   -1.7051    0.7635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9660   -1.0944   -0.4038 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2758   -2.8064    0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5285    0.2931   -0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8810   -2.2944    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1249   -3.4356    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6843    1.4388   -0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993   -2.9125   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2192    2.4646   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3730    3.5702   -0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0195    3.7179    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1187    2.4877   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045    2.6791    0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207    1.4659    0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4935   -4.0474   -0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    1.6732    1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820    0.4667    1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    0.1858   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0564   -1.1065    1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7214   -1.4074   -1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2077   -3.3831    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284   -3.5010   -0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8400    0.4972    0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4553    0.3044   -0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9483   -1.7286   -0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5261   -1.5914    0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2094   -3.9834    0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2408   -4.1447   -0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4344    1.4045   -1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167   -2.3495   -1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8807   -2.2209    0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4622    2.5184    0.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9277    4.5102   -0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2077    3.4267   -1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1841    3.9257    1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5051    4.5934   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    2.3044   -1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6223    1.5977    0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0069    2.8432    1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103    3.5761    0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6241    0.5733    0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820    1.2902   -0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6264   -4.6100    0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4688   -3.6519   -0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1552   -4.7408   -1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529    2.5658    0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723    1.8618    2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3026    0.6369    1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8812   -0.4157    1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3010   -1.3224   -1.4674 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 21  1  0  0  0  0
  2 53  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  2  0  0  0  0
 10 32  1  0  0  0  0
 11 18  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 20  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5283014

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
27
35
9
13
29
115
79
106
22
64
5
67
20
56
97
53
40
105
41
44
49
78
8
57
25
51
17
3
60
71
93
33
88
39
76
37
11
84
102
72
23
100
126
10
123
101
99
113
122
110
52
42
16
24
38
59
2
43
28
6
32
30
107
91
7
82
68
121
19
14
98
94
26
89
87
18
129
58
46
114
50
15
55
116
70
12
73
45
81
85
75
74
111
77
54
21
86
119
120
65
62
34
96
31
128
92
118
69
4
63
95
125
127
61
104
90
117
66
108
109
83
47
80
112
103
48
124

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.3
10 -0.29
12 -0.29
13 0.14
2 -0.65
20 0.06
21 0.66
22 0.1
23 0.1
3 -0.57
32 0.15
35 0.15
4 -0.05
5 -0.05
53 0.5
6 0.09
7 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 21 anion
4 6 8 9 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00509CC600000001

> <PUBCHEM_MMFF94_ENERGY>
4.8382

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

> <PUBCHEM_SHAPE_FINGERPRINT>
11014199 57 16681748399495812338
12038231 1 17978222756268299569
13402501 40 18411417340945949767
14251757 17 18342741784440244714
14251757 5 18191316072653500204
14251764 38 18263925436623737010
14363568 33 17758700109922121057
144659 178 18335992969474620316
14647877 51 18125151641865737354
15927050 60 18196361521698854989
20398071 114 18048029679894828957
238918 7 18272075115898840402
3014063 31 18412545384231727986
3027735 51 18341894069718112513
325973 47 18337954596633204004
3298306 158 18413100654335114391
338550 245 18192428576784004886
373842 8 18121488065191400786
463206 1 17837773327343728272
5047190 48 17764297741158148728
56633871 153 18050575342014985179
59755656 215 18410005508145053261
6433294 58 18124031230773682846

> <PUBCHEM_SHAPE_MULTIPOLES>
414.56
10.61
6.16
0.98
5.43
1.63
-0.04
-0.01
1.09
-1.34
0.28
0.56
-0.14
1.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
780.851

> <PUBCHEM_SHAPE_VOLUME>
257.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM035711: Vernolic acid

Structure for CHEM035711: Vernolic acid