ContaminantDB: Showing structure for CHEM026170: 3,8(9)-p-Menthadien-1-ol

5319364
  -OEChem-10012102503D

27 27  0     1  0  0  0  0  0999 V2000
   -1.9832   -0.6637    1.3108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9685   -0.0057    0.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2335   -0.9108   -0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2417    1.3448    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266   -1.1484   -0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265    0.1002   -0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2561    1.2219    0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4222    0.2039   -0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.0345    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395   -1.2402    0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359    1.0635   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2600   -0.4592   -1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7319   -1.8856   -1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    1.8435    1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4881    2.0029   -0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7486   -1.5748   -1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2538   -1.9043    0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7786    2.1145    0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4908    0.6882   -1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9558   -0.7522   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9556    0.8213    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0858   -0.6567    1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -1.5016    1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0173   -1.1512    0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7971   -2.0713   -0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2175    1.0028   -0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343    1.9842   -0.7748 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  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  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>
5319364

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.68
10 0.14
11 -0.3
18 0.15
2 0.28
22 0.4
26 0.15
27 0.15
4 0.14
5 0.14
6 -0.14
7 -0.29
9 -0.14

> <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>
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>
00512AC400000001

> <PUBCHEM_MMFF94_ENERGY>
21.296

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18335977584537236064
10219947 1 18341896290063054541
11062470 55 18113898264714036845
12932764 1 18201437008372703864
13024252 1 17821445763990624101
14325111 11 18412544301419772132
14993402 34 18131631218295735701
15310529 11 18186800292150673028
15775835 57 18273214222439487604
16945 1 17846781810139355069
19026448 4 17167580484034607901
20201158 50 18334012757200520875
20645476 183 18261685881708838390
23235685 24 18131912663181216869
23402655 69 17985813853989284853
23419403 2 14970870669471837733
23463225 33 18340201886862960814
23552423 10 18123461949896250428
2748010 2 17841157644986198420
29004967 10 17676488375783080692
3248919 1 17749103422179302860
369184 2 18040433282733411425
5084963 1 17704352143413837974
528886 8 18271800254707288423
63268167 104 18272368702166055736
7364860 26 18273493469071853166
8030462 33 18335708225937580396

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.95
1.4
0.9
0.6
0.09
0.1
0.04
0.06
0.39
-0.02
-0.22
-0.18
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
441.56

> <PUBCHEM_SHAPE_VOLUME>
130.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM026170: 3,8(9)-p-Menthadien-1-ol

Structure for CHEM026170: 3,8(9)-p-Menthadien-1-ol