Bovine Metabolome Database: Showing structure for BMDB0096179 (4-Hydroxy-5-(phenyl)-valeric acid-O-sulphate)

124202081
  -OEChem-10201915523D

32 32  0     1  0  0  0  0  0999 V2000
    2.6569   -1.5986   -0.0955 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4714    2.8280   -0.9103 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801   -0.1815    0.5598 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9275    1.2542   -1.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -2.6867    1.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0963   -1.5407   -0.2680 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7961   -1.8954   -1.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5348    1.9806   -0.2368 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6459    2.8604    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2434    1.2809    0.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7949    2.1187    0.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1181    0.1416    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4537    0.3762    0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896   -1.1448    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3606    1.0411   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2610   -0.6757   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966   -2.1965   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7325   -1.9620   -0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790    1.2497   -0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2809    3.6465    0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266    3.3921   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8582    1.9997    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254    0.8712    1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6099    2.8145    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847    1.6945    1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8787    1.3731    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5521   -1.3406    0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1179    2.2573   -1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3011   -0.4931   -0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9849   -3.1981   -0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3609   -2.7810   -0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503   -2.6161    1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  2  8  1  0  0  0  0
  2 28  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  5 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  2  0  0  0  0
 14 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
124202081

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
66
27
19
3
17
31
80
87
69
7
71
85
67
35
13
33
76
72
59
65
20
42
77
61
25
29
10
60
74
83
41
90
81
55
30
70
6
50
28
23
14
48
45
89
24
16
62
51
47
82
58
39
5
34
75
38
44
52
18
73
84
26
2
56
64
40
22
12
37
9
68
43
36
11
49
54
86
15
46
79
4
57
8
78
32
21
88
53
63

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 1.67
10 0.14
11 0.06
12 -0.14
13 -0.15
14 -0.15
15 0.66
16 -0.15
17 -0.15
18 -0.15
2 -0.68
26 0.15
27 0.15
28 0.4
29 0.15
3 -0.33
30 0.15
31 0.15
32 0.5
4 -0.57
5 -0.68
6 -0.65
7 -0.65
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 2 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
4 1 5 6 7 anion
6 12 13 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
2

> <PUBCHEM_CONFORMER_ID>
07672C6100000001

> <PUBCHEM_MMFF94_ENERGY>
25.3244

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.656

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18125443257170361543
116883 192 18411134693385521925
12553582 1 18411429422425462865
12596599 1 17916325899211430578
12633257 1 18200323099798228547
14081887 123 18124297321657698234
14178342 30 18124868212594329425
1420 336 18049165458115870954
14251705 54 18413107272916601614
14251757 17 17970038133714120821
20291156 8 18412265025487390059
20645477 70 18193549193738655065
20905425 154 18412829092174376620
21285901 2 18115007706802171485
2255824 54 18049445047628727913
23184049 29 18338515223040810714
23557571 272 18057884650102058978
23559900 14 18271236231060068393
2748010 2 17616260611768524024
2871803 45 18339365270230962788
7364860 26 18271524324512342624
8199 65 17979354488440121272
9709674 26 18265894855454642915

> <PUBCHEM_SHAPE_MULTIPOLES>
339.07
6.98
3.56
0.95
2.14
0.48
0.02
-3.94
0.76
-1.58
0.1
-0.31
0.02
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
676.292

> <PUBCHEM_SHAPE_VOLUME>
200.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0096179 (4-Hydroxy-5-(phenyl)-valeric acid-O-sulphate)

Structure for BMDB0096179 (4-Hydroxy-5-(phenyl)-valeric acid-O-sulphate)