Bovine Metabolome Database: Showing structure for BMDB0096198 (Indole-3-carboxilic acid-O-sulphate)

124202109
  -OEChem-10201915513D

23 24  0     0  0  0  0  0  0999 V2000
    3.6448    0.1023   -0.0104 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0873   -0.3867   -0.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733    1.6688   -0.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4623   -1.2983    0.1562 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8754    0.8918    1.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9523    0.6396   -1.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384   -2.0498    0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5785    0.1804   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4321   -0.9249    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466   -0.3206   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3160   -1.6948    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416    1.4720   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8262   -0.8026    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9802    0.4247   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5344    1.6097   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3618    0.4885    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829   -2.9999    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4479   -2.4603    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5160    2.3597   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712   -1.6748    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9744    2.6034   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4411    0.6185    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444   -1.2138    0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
124202109

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
12
11
10
19
20
26
27
3
22
7
2
23
8
24
17
14
25
21
18
13
4
15
5
6
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 1.67
10 -0.09
11 -0.3
12 -0.15
13 -0.15
14 0.81
15 -0.15
16 -0.15
17 0.27
18 0.15
19 0.15
2 -0.33
20 0.15
21 0.15
22 0.15
23 0.5
3 -0.57
4 -0.68
5 -0.65
6 -0.65
7 0.03
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
4 1 4 5 6 anion
5 7 8 9 10 11 rings
6 8 9 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
8

> <PUBCHEM_CONFORMER_ID>
07672C7D00000001

> <PUBCHEM_MMFF94_ENERGY>
22.8761

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.82

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18270958054628550056
11132069 177 18408881828277372973
12236239 1 17749107803394097884
13380535 76 18411700963501682807
13675066 3 18409167727075595514
13862211 1 18339358678026167783
14144814 61 18409445890569080986
14943859 89 18410292506038087331
15042514 8 18265618856830662715
15196674 1 18410573985156732417
15375358 24 18059855082175870894
15536298 74 18341612551617954006
16945 1 18410575106760550503
17804303 29 18412266168122796489
18186145 218 17918280848091534728
19422 9 18040437702545019826
200 152 16630525128848246167
20279233 1 17847065493262142374
20510252 161 18272932713303758969
20645477 56 18411978096060579520
20645477 70 16845584093283468870
21267235 1 18409175393518606035
21524375 3 18408885110001606767
23175994 123 17275392009911403929
23366157 5 17897733050206690643
23402539 116 18271516559839037149
23463225 33 18334292020485377786
23559900 14 18272932722336596896
2748010 2 18194126214063096999
3004659 81 18263090925459494854
4214541 1 18410573976862268376
43471831 8 18334008355112646531
474 4 16662345128869861876
5104073 3 18410573993815233240
573450 72 18334846217142397946
633830 44 17385727984652585482
6430166 295 18408882910498264317
69090 78 18131626807385545063
9709674 26 18342462555721302670
9981440 41 17178565962485838392

> <PUBCHEM_SHAPE_MULTIPOLES>
298.79
8.67
1.76
0.74
5.36
0.23
0.03
-1.06
0
-0.76
-0.03
0.58
-0.12
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
638.518

> <PUBCHEM_SHAPE_VOLUME>
167.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0096198 (Indole-3-carboxilic acid-O-sulphate)

Structure for BMDB0096198 (Indole-3-carboxilic acid-O-sulphate)