Bovine Metabolome Database: Showing structure for BMDB0006044 (Norsalsolinol)

36937
  -OEChem-09032121123D

23 24  0     0  0  0  0  0  0999 V2000
   -3.0305   -1.3768    0.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0138    1.3991   -0.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0450    0.6543    0.3563 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8684   -1.4798    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5715   -0.7132    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815    0.6930   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722   -0.6279   -0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8864    1.4486   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502   -1.3976    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6330    1.3915   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8531   -0.6920    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8445    0.7006   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0071   -1.8448    1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8126   -2.3524   -0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9936   -1.1635   -0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0847   -0.4660   -1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0397    1.8070   -1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8257    2.3259    0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    1.1742    0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6553   -2.4848    0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6255    2.4786   -0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8424   -2.3307    0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8145    2.3507   -0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 22  1  0  0  0  0
  2 12  1  0  0  0  0
  2 23  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
36937

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 -0.15
11 0.08
12 0.08
19 0.36
2 -0.53
20 0.15
21 0.15
22 0.45
23 0.45
3 -0.9
4 0.14
5 -0.14
6 -0.14
7 0.27
8 0.41
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 donor
1 3 cation
1 3 donor
6 3 4 5 6 7 8 rings
6 5 6 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
18

> <PUBCHEM_CONFORMER_ID>
0000904900000001

> <PUBCHEM_MMFF94_ENERGY>
24.1377

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.472

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411696595214020080
11206711 2 18407478864335659215
12032990 46 18410300245432296883
12524768 44 18268434520739448982
12897270 3 18410855447422647046
12932764 1 17603581876947775292
13380535 21 18338811021627828535
13380535 76 18339357466322735159
13897977 150 18411132507094025029
14325111 11 18410855468829100036
15775835 57 18261962846985504044
16945 1 18266180728023833078
17844478 74 18187939416493857331
17990270 104 18411139130202568750
193761 8 15744444496217820271
19973954 147 18411140238035073284
20201158 50 18341612564565854206
20871998 184 18201441406424678455
21501502 16 18410012139009899662
2334 1 18410856589715116645
23402655 69 18268977706055435669
23463225 33 18335419062869079032
23552423 10 18333453157400516742
23559900 14 18341898429938294342
2748010 2 18410855460159810479
369184 2 18202563994547472304
5084963 1 18271810154628011386
528886 8 18338793425125743928
53812653 166 18341326721607436136
63268167 104 18338802204139175832
6333449 129 18411697677550605247

> <PUBCHEM_SHAPE_MULTIPOLES>
230.23
4.6
1.81
0.61
0.05
0.01
-0.01
-0.05
-0.04
-0.24
0.01
0.09
0
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
492.782

> <PUBCHEM_SHAPE_VOLUME>
126.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0006044 (Norsalsolinol)

Structure for BMDB0006044 (Norsalsolinol)