Bovine Metabolome Database: Showing structure for BMDB0096196 (Hydroxymethoxyphenylcarboxylic acid-O-sulphate)

124202111
  -OEChem-10201915513D

26 26  0     1  0  0  0  0  0999 V2000
    3.5294    0.0175   -0.4575 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9754   -0.4540   -0.2664 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247   -0.3417    2.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2989   -0.7015   -0.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6943    2.3285    0.2759 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1092   -1.0798   -1.5146 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227   -0.1787    0.8018 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5438    1.3106   -1.1153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2939   -0.0314    0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496    0.1904    0.7105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1534    1.0482    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804   -1.3360    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    0.8230   -0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9860   -0.4816   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1264   -1.5611    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1219    0.4475   -0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    1.2579    0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1234   -2.1876    0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1243    1.6971   -0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996   -2.5796   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1849    0.1496    2.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280    2.9438    0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1334    0.0869   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7998    1.0289   -1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1863    1.0575    0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0559   -0.9653   -1.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  0  0  0  0
  6 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
124202111

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
44
18
34
26
42
5
30
8
29
46
21
39
13
43
45
16
27
24
33
3
20
22
35
12
36
15
19
2
14
11
25
38
10
7
23
32
31
4
41
40
17
37
9
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 1.67
10 0.7
11 0.08
12 -0.15
13 -0.15
14 0.08
15 -0.15
16 0.28
18 0.15
19 0.15
2 -0.46
20 0.15
21 0.4
22 0.45
26 0.5
3 -0.68
4 -0.36
5 -0.53
6 -0.68
7 -0.65
8 -0.65
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
4 1 6 7 8 anion
6 9 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
3

> <PUBCHEM_CONFORMER_ID>
07672C7F00000001

> <PUBCHEM_MMFF94_ENERGY>
37.8809

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.732

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18409733988385504957
12119455 92 13984658161582279611
12236239 1 17676761016006789042
13760787 19 17313377933944816963
14911166 2 18410848880971507007
14993402 34 18408318895957274093
15048467 5 16950558862249608909
15209294 21 11675142732593827079
15342168 16 14996863111705203910
16945 1 18338499912057322619
17959699 21 17894630374448044237
1813 80 14261087480050535848
18186145 218 17458348576099506718
19862831 5 18113898273098067607
20279233 1 17704071815583947858
20281407 28 17775290494881525022
20374829 77 18202278095960454615
20645476 183 17748824146479529731
20645477 70 16630530596710905590
20871999 31 18412827958561895429
21119208 17 18186803582116681934
21501502 16 18055919788284188667
22485316 2 17060616711234249438
228727 97 18113337496456309056
23402539 116 18411971468772905222
23557571 272 18201151075494493848
23559900 14 18341332275443118404
2748010 2 17976808002957933939
3286 77 16558746814979599955
474 4 17023473069997563044
4990 188 18343017804855929615
537710 114 18333448750838138421
7364860 26 17984978460425738937
9981440 41 17247529492586173552

> <PUBCHEM_SHAPE_MULTIPOLES>
292.04
8.7
1.5
1.12
0.28
0.38
0.17
-0.29
-3.26
-0.4
-0.05
1.08
-0.11
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
592.341

> <PUBCHEM_SHAPE_VOLUME>
171

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0096196 (Hydroxymethoxyphenylcarboxylic acid-O-sulphate)

Structure for BMDB0096196 (Hydroxymethoxyphenylcarboxylic acid-O-sulphate)