Bovine Metabolome Database: Showing structure for BMDB0012251 (L-Canaline)

441443
  -OEChem-09042100283D

19 18  0     1  0  0  0  0  0999 V2000
   -2.7925   -0.5583   -0.3850 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2392   -1.5515    0.3403 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9740    0.3486   -0.6551 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8364    1.7808    0.1491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0551    0.0455    0.0125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805   -0.3723   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8135    0.3576    0.4856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7501    0.1948    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150   -0.2451   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3602   -1.4333    0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2823   -0.3764   -1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7874    0.2606    1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8699    0.1727    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8240    1.2359   -0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8878    1.9006   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6699    2.2182    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820   -1.9386    0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5306   -0.7630    0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4773    0.2113   -0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441443

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
32
30
29
38
10
5
12
14
11
33
13
4
8
28
24
2
39
31
37
34
7
3
9
35
6
40
22
19
36
20
27
25
18
21
15
26
16
23
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.18
15 0.36
16 0.36
17 0.5
18 0.36
19 0.36
2 -0.65
3 -0.57
4 -0.99
5 -0.82
7 0.33
8 0.28
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0006BC6300000001

> <PUBCHEM_MMFF94_ENERGY>
4.7328

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.431

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17561082514186875073
12932764 1 18342730836774088559
14325111 11 18410291428291485219
14390081 3 13045939110057579175
20651381 32 18261106344623166495
21293036 1 18411707607699700988
23552333 60 18410855426274916938
23552423 10 18196365038453422847
29004967 10 18335424569096274040
5460574 1 9079117760594988011

> <PUBCHEM_SHAPE_MULTIPOLES>
157.65
5.37
1.19
0.67
4.62
0.2
0
-0.75
0.59
-0.72
-0.1
-0.13
0
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
289.049

> <PUBCHEM_SHAPE_VOLUME>
100.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0012251 (L-Canaline)

Structure for BMDB0012251 (L-Canaline)