Bovine Metabolome Database: Showing structure for BMDB0004810 (5C-aglycone)

3082405
  -OEChem-09032120523D

36 37  0     1  0  0  0  0  0999 V2000
   -0.1137   -1.8534    0.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7433    2.6453    0.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9427   -0.5456    1.4430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1525   -1.9185   -0.1805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6052    0.4594    0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3891    0.4885   -0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1213    0.5231    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9070    0.4855   -0.4560 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5966    1.6582    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361   -0.8146    0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924   -0.8673    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7363    0.3052   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0782    1.6164    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6585    0.5930   -1.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3383   -0.7880    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0227    3.0491    0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6315   -2.1091   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1226    0.2407   -0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0120   -2.1708   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7567   -0.9971   -0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554   -0.4330    1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9188    1.2943    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1060   -0.3758   -1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1194    1.3836   -1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1792    1.3465    0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4118   -0.2392   -2.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4106    1.5280   -2.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7413    0.5729   -1.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311    3.6259   -0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795    3.5665    1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695    3.0702    0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0731   -3.0395    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7260    1.1420   -0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5056   -3.1344   -0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8313   -1.0451   -0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2070   -1.3755    1.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 13  2  0  0  0  0
  3 15  1  0  0  0  0
  3 36  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3082405

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
17
7
16
20
8
15
3
19
14
4
11
10
13
5
18
9
12
1
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 0.47
11 0.09
12 0.09
13 0.47
15 0.66
16 0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
3 -0.65
32 0.15
33 0.15
34 0.15
35 0.15
36 0.5
4 -0.57
5 0.14
7 -0.12
8 0.06
9 -0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 15 anion
6 11 12 17 18 19 20 rings
6 7 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
9

> <PUBCHEM_CONFORMER_ID>
002F08A500000002

> <PUBCHEM_MMFF94_ENERGY>
42.7428

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.677

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18411421752246777392
11045515 52 18260832557485539261
11471102 20 18410571782297497524
11806522 49 18410576154605807792
12236239 1 17632579349142604657
12403259 415 18113336431599909509
12553582 1 18341891853177500718
13134695 92 18131058359863928813
13140716 1 18267581502302321120
13862211 1 18411696556986627802
13944108 23 16096534907750565837
14576447 43 18272080617271755918
15196674 1 18410575084663085412
16945 1 18410867542678436512
17357779 13 18335133142395911356
18186145 218 17967810527219150025
18222031 100 18130776820504361254
18785283 64 18190178078150829180
200 152 18201999902174915907
20645477 70 18410008861944578062
21267235 1 18340779148122471350
221357 26 18337099104231714101
221490 88 18336550528953654947
22182313 1 18265309786356661948
22393880 68 18114449116129843607
2334 1 17979079602639574896
23402539 116 18270962332521302806
23559900 14 18410568492257629328
2748010 2 18122917687994341432
2838139 119 16081666568462945310
2871803 45 18337105653639848926
3323516 105 18334857242460486067
46194498 28 17749674103253426605
5104073 3 18198621043324895840
5281201 14 18113338626275398589
633830 44 17676198104882166005
9709674 26 18262519333250859691

> <PUBCHEM_SHAPE_MULTIPOLES>
388.11
10.06
2.63
0.94
6.75
1.09
0.15
-4.36
1.64
-1.65
-0.2
1.25
0.02
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
828.56

> <PUBCHEM_SHAPE_VOLUME>
214.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0004810 (5C-aglycone)

Structure for BMDB0004810 (5C-aglycone)