ContaminantDB: Showing structure for CHEM025707: 2,8-p-Menthadien-6-ol

71353159
  -OEChem-10012102343D

27 27  0     1  0  0  0  0  0999 V2000
   -1.6562   -2.0289    0.1601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -0.8447   -0.6255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0172   -0.6779   -0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0635    0.3656    0.1496 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8366   -0.4439    0.3035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1085    0.8584    1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1780    0.4890    1.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1958    0.0480   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110    1.5194   -0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2386    1.3619   -0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3097   -0.6470    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0673   -1.0058   -1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714    0.1395   -1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3470   -1.5833   -1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832    0.0548    0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365   -1.4078    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036    1.5383    1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747    0.8632    2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1330    1.1957   -1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8620    2.3527   -0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5265    1.9046   -1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6071   -2.1511    0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8773    1.2681   -1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6505    2.1291   -0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2639    1.7455   -0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2883   -0.2822   -0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2707   -1.5969    0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  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
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71353159

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
18
32
24
8
15
4
31
21
7
30
9
19
6
12
17
27
14
26
2
10
28
22
11
13
25
16
20
29
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.14
11 -0.3
17 0.15
18 0.15
2 0.28
22 0.4
26 0.15
27 0.15
4 0.14
5 0.28
6 -0.29
7 -0.29
8 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0440C34700000001

> <PUBCHEM_MMFF94_ENERGY>
14.6245

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14586568201590598851
12716758 59 18341602711673403091
12932764 1 18261405459231028328
13024252 1 15936697020696388737
15310529 11 18337112392243089164
15775835 57 18335714874399619004
161256 15 17554881444779024915
16945 1 18201445731224376768
18511873 20 18042120968963623152
20653085 51 18186526479374642892
207724 885 18264208019812396518
21028194 46 18271804584034355381
21040471 1 17559412257213726904
23235685 24 17988925514011509601
23402539 116 18268978822330077597
23552423 10 18411139155962004926
23559900 14 17846771881240733250
2748010 2 17559377257461986729
3248919 1 17917717876963853156
369184 2 18041284339087806184
5084963 1 18412261739847821640
9939556 21 18333447647099855366

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.07
1.54
1.16
2.14
0.22
-0.15
-0.44
0.54
-0.63
0.22
-0.18
-0.27
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
437.455

> <PUBCHEM_SHAPE_VOLUME>
131.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM025707: 2,8-p-Menthadien-6-ol

Structure for CHEM025707: 2,8-p-Menthadien-6-ol