Cannabis Compound Database: Showing structure for CDB000708 (4,8-Epoxy-p-menth-1-ene)

12570629
  -OEChem-12282220223D

27 28  0     1  0  0  0  0  0999 V2000
   -1.2151   -0.0863   -1.1606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5667    0.0116    0.1156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0703    0.0084   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1578   -1.2317    0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1615    1.3062    0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8792    1.2523    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8787   -1.2108    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599   -1.2771   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6534    1.2051    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2958    0.0416   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7816   -0.0193   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665   -2.1506    0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2394   -1.2369    1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0591    1.6674    1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789    2.0759   -0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1531    1.4758    1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3575    2.1253   -0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8037    1.1534   -0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9304   -1.4088    1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9051   -1.1038   -0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715   -2.1002   -0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4872   -1.5733   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370   -2.0546    0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2134    2.1351    0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2431   -0.6316    0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2443    0.9725   -0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0174   -0.4615   -1.1857 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
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  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 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 11 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>
12570629

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.3
10 -0.28
11 0.14
2 -0.04
24 0.15
3 -0.04
4 0.09
5 0.23
6 0.09
7 0.09
8 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 3 6 7 hydrophobe
6 2 4 5 8 9 10 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>
00BFD00500000001

> <PUBCHEM_MMFF94_ENERGY>
15.1428

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 12103851154667859762
12032990 46 18412553123609736594
12897270 3 18410289211666237462
12932764 1 17417806274878766424
13380535 21 18337117752520601587
14325111 11 18408886256504589264
14993402 34 17632004274248729941
15775835 57 18040998410251160562
16945 1 18341324573886209706
17844478 74 18186810196519292001
18186145 218 18334013882856427404
193761 8 17546165203931208848
20201158 50 18408886234919164922
21040471 1 18337387261623408672
21293036 1 18335989752633123228
23235685 24 18335417967715780560
23402539 116 18341886382069394478
23402655 69 18197201578377987909
23552423 10 18334858320238716997
23559900 14 18341896282470041550
2748010 2 18267017447898855984
29004967 10 18413670209948081010
3312278 4 18412830157247235617
369184 2 18411135835661836011
5084963 1 17749383818839595439
528886 8 18411695457005060080
53812653 166 18412540998758700808
63268167 104 18341615854305055368

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5
1.48
0.75
1.15
0.01
-0.07
0.03
-0.26
-0.33
0.16
-0.09
-0.03
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
449.244

> <PUBCHEM_SHAPE_VOLUME>
130.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB000708 (4,8-Epoxy-p-menth-1-ene)

Structure for CDB000708 (4,8-Epoxy-p-menth-1-ene)