Cannabis Compound Database: Showing structure for CDB000680 (3,3,6-Trimethyl-1,5-heptadien-4-ol)

12308602
  -OEChem-12282220213D

29 28  0     1  0  0  0  0  0999 V2000
    0.3190   -1.4753    1.5348 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3836   -0.2567   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562   -0.8448    0.2745 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4700   -1.3570   -0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1507    0.1650   -1.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    0.8778    0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395    0.1737    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2864    0.1680   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    2.1496    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2543    1.2683    0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8403   -0.8684   -0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2836   -1.6461   -0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267   -2.2470   -0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846   -1.0055   -0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7541   -1.6686    0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4029    0.9614   -1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7932   -0.6821   -2.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0750    0.5240   -2.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1205    0.6150    1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7845    0.9850    1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131   -2.3456    1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5102    2.8562    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9560    2.5201   -0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5682    1.7967   -0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1430    0.8514    0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8210    2.0080    1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945   -1.3727   -0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1855   -0.3910   -1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1239   -1.6388   -1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12308602

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
8
9
7
6
3
4
5
10
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.14
11 0.14
19 0.15
2 0.14
20 0.15
21 0.4
22 0.15
23 0.15
3 0.42
6 -0.29
7 -0.29
8 -0.28
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 9 hydrophobe
3 2 4 5 hydrophobe
3 8 10 11 hydrophobe

> <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>
00BBD07A00000001

> <PUBCHEM_MMFF94_ENERGY>
21.4888

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 17060061496638377241
12932764 1 18340498802384127253
13839132 238 18263086676728769856
14390081 3 18409165515499864225
15310529 11 17846214505426712423
15775835 57 18408892806335133437
16945 1 18410007698251300330
19973954 147 18343022198565411817
20201158 50 15625938677931291999
20653085 51 18342751710209736633
20711983 138 13409000005607408168
21040471 1 17823148963178511354
21524375 3 18122613122893964216
21947302 44 18339927116240612840
230 275 17603301557343732053
23235685 24 17168156602199477199
23235687 12 17846785083115509269
23552423 10 18273492360416714783
29004967 10 14045739300901807167
3248919 1 16702026344448954445
5084963 1 17894640248593369679
81228 2 15444636640752061899
9939556 21 18131069303540033397

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.58
1.74
1.23
3.11
0.61
0.19
0.93
0.51
-0.8
-0.19
-0.24
-0.33
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
413.601

> <PUBCHEM_SHAPE_VOLUME>
139.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB000680 (3,3,6-Trimethyl-1,5-heptadien-4-ol)

Structure for CDB000680 (3,3,6-Trimethyl-1,5-heptadien-4-ol)