Bovine Metabolome Database: Showing structure for BMDB0001329 (2'-Hydroxynicotine)

23615292
  -OEChem-12252221383D

27 28  0     1  0  0  0  0  0999 V2000
    1.1126   -1.1609   -1.3855 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278    0.8579   -0.1637 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4943    1.2000    0.7727 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242   -0.3833   -0.2133 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3667   -1.1815    0.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186   -0.5548    1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9779    0.4535    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6803   -0.1664   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6261    1.6434   -1.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5934   -1.0834   -0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1774    0.9491    0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9566   -0.8600   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3518    0.2864    0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4942   -2.2441    0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221   -1.1129    1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6573   -0.0513    2.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5126   -1.3055    1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5740    1.2973    0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5155   -0.0246   -0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083    1.9287   -1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0828    1.1127   -2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1824    2.5752   -1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6568   -0.7473   -2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663   -1.9828   -1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5293    1.7022    1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6866   -1.5625   -0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4035    0.5063    0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 23  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23615292

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
6
3
4
5
7
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 -0.15
11 0.16
12 -0.15
13 0.16
2 -0.81
23 0.4
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.62
4 0.69
7 0.27
8 -0.14
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 cation
1 3 acceptor
5 2 4 5 6 7 rings
6 3 8 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0168573C00000001

> <PUBCHEM_MMFF94_ENERGY>
35.9482

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17675918798763641570
107287 299 15195566831343225392
10857977 72 17632289120827346395
11031198 65 13542465418413511056
12696612 119 18260551108283439236
12932764 1 17603309249825364063
13538477 17 18340198712861185991
13764800 53 17417826019328742979
13839132 238 17559958723024734793
14144814 61 18261387840916412683
15219456 202 17132115706173432718
15775835 57 18412266172333582320
16945 1 18341316838824260954
20525323 117 18131344224475784551
20559304 39 18412265046962194089
20645464 45 16343699941547352491
21524375 3 17901399105705054540
22802520 49 15194467233752910865
230 275 18201442445484711567
23552423 10 18341903939605887959
23557571 272 16845573158075192965
2748010 2 17916034455984456037
3248919 1 18342177765271984231
369184 2 17821444664621414635
5084963 1 18262226824239090012
7364860 26 17488749939121097062
77492 1 18408600387549403507

> <PUBCHEM_SHAPE_MULTIPOLES>
251.7
4.97
1.45
1.2
1.72
0.33
0.14
0.06
-0.86
-0.54
0.16
-0.23
-0.04
-0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
529.633

> <PUBCHEM_SHAPE_VOLUME>
142.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0001329 (2'-Hydroxynicotine)

Structure for BMDB0001329 (2'-Hydroxynicotine)