Cannabis Compound Database: Showing structure for CDB000179 ((Z)-3-Hexenyl hexanoate)

5352543
  -OEChem-09042105223D

36 35  0     0  0  0  0  0  0999 V2000
    1.0911    1.8114   -0.4026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4036    1.7361    1.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4043   -0.2310   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300    1.2564   -0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7658   -0.8371    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887    1.8840   -0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6549   -2.3237    0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1555    1.7916    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1819    1.7615    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5646    0.3099    0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0196   -0.3810   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175   -1.4622   -0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138   -2.1178   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143   -3.1979    0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -0.3767    0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9675   -0.7658   -1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557    1.7920    0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2278    1.3840   -1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4590   -0.6915   -0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1937   -0.3248    0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8025    1.3756   -1.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3266    2.9428   -1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2607   -2.8692   -0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9916   -2.5040    1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6392   -2.7363    0.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178    2.3037    0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9439    2.2834    1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3997    0.2929    1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7365   -0.2001    1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8967    0.0186   -0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8277   -1.9090   -1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327   -2.5762   -1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5345   -1.3990    0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224   -3.6954    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1673   -2.7782    1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2427   -3.9597    0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5352543

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
64
601
331
3
49
413
69
525
14
21
156
434
298
45
90
273
551
217
7
86
125
5
89
264
85
17
509
399
360
300
705
9
499
263
484
33
235
586
698
97
375
10
1
144
587
624
559
628
188
25
51
452
518
693
27
288
322
22
65
644
93
98
384
701
6
503
377
87
107
53
56
96
527
16
576
47
76
63
488
19
645
13
164
340
633
332
216
129
32
18
26
394
138
259
379
320
363
80
287
373
595
284
305
682
12
555
8
537
313
565
412
316
28
646

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.14
11 -0.29
12 -0.29
13 0.14
2 -0.57
30 0.15
31 0.15
6 0.06
8 0.66
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 14 hydrophobe
1 2 acceptor
1 7 hydrophobe
4 3 4 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051AC5F00000002

> <PUBCHEM_MMFF94_ENERGY>
2.6684

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
11067466 332 18335989756622181102
117890 22 18339650035310903583
12506688 2 18341896311611867457
12596599 1 17916608521208458719
14178342 30 18341044104269983144
1420 336 17760932835707098643
14251705 54 18410577318294233047
14251711 518 18271792493680786262
14251717 144 18268988872590557727
14251745 187 18266174131160100491
14251757 5 17187869522863104422
14916288 52 18122907525485060351
15635459 17 18411418406224927143
17834074 16 18410292519408298829
19107657 46 18410291385056917383
19766037 51 18340505394879475439
20201158 50 18338792329924953149
20645477 70 18045773757487565399
20724930 14 18338796848256889807
21665056 4 17543911209321176965
2871803 45 18409728460767908847
8199 65 18266458883022654326
9795274 37 18042687200093419259

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
6
3.52
1.01
4.01
1.7
0.05
3
0.02
-0.34
0.38
-0.24
-0.15
0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
510.272

> <PUBCHEM_SHAPE_VOLUME>
174

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB000179 ((Z)-3-Hexenyl hexanoate)

Structure for CDB000179 ((Z)-3-Hexenyl hexanoate)