ContaminantDB: Showing structure for CHEM029931: (S)-p-Mentha-1,8-dien-7-ol

369312
  -OEChem-10111921163D

27 27  0     1  0  0  0  0  0999 V2000
    3.8000   -0.6153    0.7175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0693   -0.1070    0.2971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3808   -1.0334   -0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4754    1.3088    0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1286   -1.1055   -0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7601    0.2343   -0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0224    1.3209    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5530   -0.0788    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2584    0.2839   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3938   -0.5628    1.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0973    0.3549   -1.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578   -0.4975    1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5438   -0.6795   -1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023   -2.0451   -0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7702    1.8736    1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8615    1.8663   -0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6030   -1.5655   -1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3176   -1.7681    0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5120    2.2747    0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    1.2842   -0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111   -0.0086   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1513   -1.6041    1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2130    0.0485    2.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4644   -0.5135    1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1737    0.3695   -1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4948    0.7030   -1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5082   -0.3275    1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  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  7  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  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
369312

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
6
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.14
11 -0.3
19 0.15
2 0.14
25 0.15
26 0.15
27 0.4
4 0.14
5 0.14
6 -0.28
7 -0.29
8 -0.28
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <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>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
0005A2A000000001

> <PUBCHEM_MMFF94_ENERGY>
10.297

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18410293622824653360
10219947 1 18343302569724672556
11062470 55 17967531263770723828
11132069 177 17988635298813177286
11401426 45 18130211701349745381
11769659 78 16877656876971465306
12032990 46 18411709763794518902
124424 183 18113890546589052207
12932764 1 18261393402899067439
14325111 11 18411982489653770252
14993402 34 18131627906759795564
15310529 11 17676490591706643756
15775835 57 16558758888359632779
16945 1 18273219702696425108
17844478 74 18187374250469290325
19026448 4 17095240341135772484
19026448 5 16226049989688121508
20201158 50 18408603643398468439
23235685 24 18202284714304285678
23380061 330 17917990589785351885
23402539 116 15482386478400207288
23402655 69 18127677246393390061
2748010 2 17984148054241941700
29004967 10 18411146831026059601
5084963 1 18041003989682774821
57812782 119 17894346687478305319

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.78
1.22
0.98
0.93
0.14
0.04
-0.61
0.97
0.24
-0.05
-0.65
-0.11
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
434.764

> <PUBCHEM_SHAPE_VOLUME>
131.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM029931: (S)-p-Mentha-1,8-dien-7-ol

Structure for CHEM029931: (S)-p-Mentha-1,8-dien-7-ol