Showing structure for FDB001424 (Methyl epijasmonate)

6427970
  -OEChem-10012102053D

36 36  0     1  0  0  0  0  0999 V2000
    3.1056   -0.9801   -0.6960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7404    1.4308    0.6169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7384    1.5334   -1.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001    1.6487   -0.1043 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9885    0.1307   -0.2934 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0352    2.0917    0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1817    1.3078    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.0275   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4993    2.0747    0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577   -0.7523    0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8884   -2.1802    0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7017    1.6537   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645   -3.1058    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1678   -2.8307   -0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9681    1.0208    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3064   -3.0707    0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8560    2.1188   -1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5816   -0.1706   -1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9357    1.8316    1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2025    3.1715    0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9829    1.1191    0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680    1.8065   -0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352    3.1662    0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5659    1.6587    1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6307   -0.6774    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8409   -0.4158    1.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8338   -2.4800    1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5443   -4.1223   -0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2295   -1.8130   -1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2842   -3.4960   -1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2452   -2.4039    1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2682   -2.8934   -0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3017   -4.1032    0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7107    0.8803    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8296    0.0705   -0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3266    1.7937   -0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6427970

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
68
22
31
9
61
62
46
48
29
34
21
64
2
55
41
47
51
33
53
16
60
70
8
19
37
13
30
57
32
73
42
50
12
23
40
66
38
15
65
27
25
17
49
26
5
45
6
11
43
36
10
28
18
39
58
20
35
56
54
59
72
71
4
52
7
24
67
44
3
14
63
69

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.14
11 -0.29
12 0.66
13 -0.29
14 0.14
15 0.28
2 -0.43
27 0.15
28 0.15
3 -0.57
5 0.06
7 0.06
8 0.45
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 16 hydrophobe
1 3 acceptor
5 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0062154200000001

> <PUBCHEM_MMFF94_ENERGY>
22.2293

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18269292230393908841
104564 63 17905616857767360980
10967382 1 18338799996431098426
11680611 10 17898542480090837696
116883 192 17979924031310662822
12553582 1 16681477283700826563
12715332 25 18340209587939860478
13140716 1 18410847776764076506
14251705 54 17761493582642633115
14251745 187 18125994103852987531
16945 1 18194113028260504848
17357779 13 17907847754328774735
18721546 61 18115871982575032880
19591789 44 18410579448513791211
20388701 513 17764012971735254488
20645477 70 18046057160920825357
21041028 32 17615415096354717595
21130352 189 17328860414287934330
21160774 45 18335132133336851661
21501502 16 18264770050933187700
2334 1 18266459995397864234
23402539 116 17836635701775494238
23530152 11 18410293592553997877
23559900 14 18342743975970753230
238 59 17829015785821141933
2748010 2 18337683004370765384
3060560 45 18335699386541691333
33824 294 18337671915145171057
6438718 38 17915467309732390239
7364860 26 17978790099625260961
81228 2 17974007546330396152
8199 65 18194120703166381843
8272917 22 18052822443055307365

> <PUBCHEM_SHAPE_MULTIPOLES>
311.66
4.82
4.06
0.92
0.49
1.62
-0.08
-0.91
-0.11
3.08
0.06
0.06
-0.09
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
619.356

> <PUBCHEM_SHAPE_VOLUME>
186.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI