Cannabis Compound Database: Showing structure for CDB000269 (2-Methyl-2-heptene-6-one)

12330
  -OEChem-12282219483D

24 23  0     0  0  0  0  0  0999 V2000
    1.3883    0.2432    0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3282    0.6032   -0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7443   -0.0190   -0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0117    0.8274   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7925   -0.4159    0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0034   -0.0676    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3031    0.3447    0.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9351   -1.5161   -0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4840    1.0567    1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752   -0.6501    0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679   -0.1760   -1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6185    1.5203   -1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0805    0.8791   -0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6506   -0.8198   -1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1741    1.8462    0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7542   -0.5970    0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5009   -1.3314    1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9333    0.3760    1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1358    0.1652   -0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4765   -0.2321    1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3182    1.4061    0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704   -1.7295   -1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1564   -2.1515    0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9525   -1.8151   -0.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  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  2  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  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12330

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
6
11
13
4
7
5
10
15
12
8
3
2
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
15 0.15
2 0.14
4 -0.29
6 -0.28
7 0.14
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 5 hydrophobe
3 6 7 8 hydrophobe
4 1 2 3 4 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0000302A00000001

> <PUBCHEM_MMFF94_ENERGY>
0.2999

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 11887671818708399482
10857977 72 17989200477759673120
11062470 55 18413109454691422712
12897270 3 11386368166251480761
12932764 1 18186796989531877508
14390081 3 9151177545213969102
14577589 140 18259983751967696919
15310529 11 12540684942545250609
20645464 45 17703794708324947415
21293036 1 13840272489604185280
23402539 116 17775277249851354205
3248919 1 17917994992290490548

> <PUBCHEM_SHAPE_MULTIPOLES>
164.64
6.07
1.08
0.85
3.2
0.34
-0.01
0.87
-1.62
-0.59
0.12
0.06
-0.02
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
291.316

> <PUBCHEM_SHAPE_VOLUME>
109

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB000269 (2-Methyl-2-heptene-6-one)

Structure for CDB000269 (2-Methyl-2-heptene-6-one)