Bovine Metabolome Database: Showing structure for BMDB0004290 (Isopyridoxal)

440899
  -OEChem-09032120503D

21 21  0     0  0  0  0  0  0999 V2000
    1.9419    1.6508   -0.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787    2.6186    0.8275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1395   -1.4189   -0.3257 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0190   -1.8225    0.2522 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2212    0.6445   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1663    0.5527   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893   -0.4958    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7323   -0.6927    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8782    1.9670   -0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3268   -1.6942    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2177   -0.8474    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4436   -0.4622    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2541    2.6116   -1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8339    1.8771   -0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653   -2.6214    0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601   -0.2444    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4960   -1.8907    0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6518   -0.5606   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9297    0.4755    0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8849    1.4281   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4981    3.4753    0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  2  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440899

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.53
10 0.16
11 0.14
12 0.42
15 0.15
19 0.06
2 -0.68
20 0.45
21 0.4
3 -0.57
4 -0.62
5 -0.14
6 0.08
7 0.09
8 0.17
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
6 4 5 6 7 8 10 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>
3

> <PUBCHEM_CONFORMER_ID>
0006BA4300000001

> <PUBCHEM_MMFF94_ENERGY>
33.1273

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18262239923868270262
12423570 1 11069837533406235224
13380535 21 17908151979636456150
14617773 55 18201168701597099785
16945 1 18338519638145949655
193761 8 17977664208313802951
20588541 1 18046907366069432957
21040471 1 17975416037836861350
2334 1 17976543033055693242
23552423 10 18260831483685075647
23559900 14 17694787321005353766
241688 4 18262518091683395320
2748010 2 18120662597729493558
5084963 1 18272652333422259218
53812654 25 18198896096909046110
63268167 104 18266458904840252283

> <PUBCHEM_SHAPE_MULTIPOLES>
224.37
3.7
2.41
0.68
0.59
1.06
0.03
-1.32
-0.15
-0.77
0.22
-0.07
0.14
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
469.69

> <PUBCHEM_SHAPE_VOLUME>
126.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0004290 (Isopyridoxal)

Structure for BMDB0004290 (Isopyridoxal)