Bovine Metabolome Database: Showing structure for BMDB0001896 (5-Methoxytryptophol)

12835
  -OEChem-09032120113D

27 28  0     0  0  0  0  0  0999 V2000
   -3.0624   -1.4850   -0.0842 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8260   -0.9437    1.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0172    2.1756    0.0385 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389    0.1137   -0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2338    0.1103   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1307    1.4158    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -1.0452   -0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917    1.3975   -0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660   -0.8813   -0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503    1.7808    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0382   -1.8183    0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0902   -0.5309   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250    0.7803    0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3925   -1.0693    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968   -1.7355   -1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080   -0.6906   -1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0809    1.8287   -0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0595    3.1646    0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5161   -1.9071   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7107    2.8016    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2339   -2.2166    0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641   -2.6516   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4356    1.1020    0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5487   -0.6098    0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0336   -1.9531    0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7620   -0.3381   -0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4785   -0.7114    1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 24  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  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
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 10 13  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 23  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12835

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
8
2
9
5
4
1
7
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.15
11 0.28
12 0.08
13 -0.15
14 0.28
17 0.15
18 0.27
19 0.15
2 -0.68
20 0.15
23 0.15
24 0.4
3 0.03
4 -0.18
6 -0.15
7 0.18
8 -0.3
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 cation
1 3 donor
5 3 4 5 6 8 rings
6 5 6 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000322300000003

> <PUBCHEM_MMFF94_ENERGY>
31.4564

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.612

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18411705400118191715
11769659 78 18407760330743481895
12202030 40 16878525529748661249
12382932 28 18198902505237479138
13140716 1 18341335483193234881
14178342 30 18126004866998982746
14252887 29 18202009815260648030
15375462 189 18114468838281946634
15442244 35 18340495490996204865
16945 1 18124607383203663365
17834072 14 18339907247584634629
20559304 39 18341336673030654684
20645477 70 18339926021419838415
20715346 28 17560238003573753222
20871998 184 18058725793365869150
20871998 22 18270970046372380414
21501502 16 18411429405314334213
21501925 9 18412821391319178594
21650355 55 18121486969747074872
232386 152 18337397041438190566
2334 1 18412832407921069805
23463225 33 18411705378384769039
23552423 10 18335713791819765100
23559900 14 17982736269208035126
2748010 2 17114118663711371973
4990 188 12829207754345861899
5104073 3 18341622563898508163
53812654 25 18060414754837195391
5902787 121 18408885114064433066
7364860 26 18272092763819265180

> <PUBCHEM_SHAPE_MULTIPOLES>
271.39
6.11
2.13
0.79
1.96
0.53
-0.04
-3.88
-1.06
-0.33
-0.14
-0.46
-0.12
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
581.951

> <PUBCHEM_SHAPE_VOLUME>
152.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0001896 (5-Methoxytryptophol)

Structure for BMDB0001896 (5-Methoxytryptophol)