Bovine Metabolome Database: Showing structure for BMDB0096188 (5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-methyl-3'-O-glucuronide)

124202064
  -OEChem-10201915513D

50 52  0     1  0  0  0  0  0999 V2000
    1.5548   -0.5369   -0.8107 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1155    1.7552   -0.7962 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2843    0.0763    0.7973 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703    2.1266    1.0248 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0257   -2.5900    0.9351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7310   -1.6376    0.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079   -3.9717   -0.4995 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040   -2.6920   -2.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2872    4.2251    0.1811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5828   -3.7896    1.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8802   -0.1836    0.8402 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1609    0.9870    0.1723 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5845   -1.5027    0.1238 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6848    0.6704   -0.0647 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0875   -1.6604   -0.1188 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7883   -0.6792    0.2632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5176    0.2098   -0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0379   -1.5180    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8140   -2.7973   -1.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5096    1.2686   -0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7380   -2.6979    1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2111    2.0106   -0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538    1.0199   -0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476   -2.8120    0.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6241    3.2499   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227    2.5079   -0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9798    3.4985    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174    5.4632    0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6155   -0.2544    1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510    1.2516   -0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1462   -1.5443   -0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1666    0.5677    0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195   -1.8309    0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8342   -0.0927    1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4485    0.6938   -1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1758   -0.3891   -1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1534   -1.8661   -0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9499   -0.9840    0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2343   -3.6048    0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9956   -2.4950    2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5538    0.1286   -0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8114    1.9247    1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9535   -3.4035    0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8459    0.0575   -1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9761    2.7126    0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729    4.4359    0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0365   -4.7315   -1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434    6.1206    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7075    5.3383    1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8635    5.9590   -0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
  3 11  1  0  0  0  0
  3 41  1  0  0  0  0
  4 12  1  0  0  0  0
  4 42  1  0  0  0  0
  5 13  1  0  0  0  0
  5 43  1  0  0  0  0
  6 16  1  0  0  0  0
  6 24  1  0  0  0  0
  7 19  1  0  0  0  0
  7 47  1  0  0  0  0
  8 19  2  0  0  0  0
  9 25  1  0  0  0  0
  9 28  1  0  0  0  0
 10 24  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 20 23  2  0  0  0  0
 20 26  1  0  0  0  0
 21 24  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
 23 44  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
124202064

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
95
108
23
48
22
43
86
24
75
49
97
63
83
71
37
59
54
60
57
91
77
8
82
25
111
31
5
85
76
92
29
27
99
98
12
67
36
73
70
113
17
109
47
100
35
28
33
65
88
107
39
79
94
30
13
42
26
89
80
38
74
50
7
61
105
115
104
14
53
69
72
46
3
103
2
16
66
62
41
93
58
52
56
101
106
20
96
51
90
32
9
10
112
81
6
40
19
15
11
116
64
87
110
102
44
34
114
18
68
45
84
78
4
21
55

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.56
10 -0.57
11 0.28
12 0.28
13 0.28
14 0.56
15 0.34
16 0.28
17 0.14
19 0.66
2 -0.36
20 -0.14
21 0.06
22 0.08
23 -0.15
24 0.66
25 0.08
26 -0.15
27 -0.15
28 0.28
3 -0.68
4 -0.68
41 0.4
42 0.4
43 0.4
44 0.15
45 0.15
46 0.15
47 0.5
5 -0.68
6 -0.43
7 -0.65
8 -0.57
9 -0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
6

> <PUBCHEM_CONFORMER_ID>
07672C5000000001

> <PUBCHEM_MMFF94_ENERGY>
80.2541

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.341

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18129363922303674572
10616163 171 18411697647686430828
11828532 37 17026564995912433403
12156800 1 13856689134293494225
12553582 1 18265916772756819183
12788726 201 18262535684054088403
13140716 1 18338797806177255421
13402501 40 18408602595611564795
138480 1 15310968935038238945
140371 6 18338795615707706629
14081887 123 18337670806547781931
14223421 5 18198619939265293900
14363568 33 17905913691536442670
14725015 67 17907018379259654647
14790565 3 17182506624907546157
14863182 85 17251471275914918885
15352361 1 18334856168892871851
17859628 97 16680916532728332893
19591789 44 17545044156968788948
1979834 28 18200608019650505459
21796203 349 18048626959289765016
23558518 356 17908700627148601493
23559900 14 18338505361828158276
255183 313 17844508098262667666
3421961 26 18120657100572261993
445580 102 18336828705506076783
463206 1 18190745434661614091
5104073 3 18269543949974226296
5309563 4 18339923826485353743
6004065 56 18269259318566077679
9709674 26 18125435319764616406

> <PUBCHEM_SHAPE_MULTIPOLES>
517.53
8.94
6.53
1.14
0.13
4.38
0.22
-7.49
-2.72
1.83
-1.1
-0.16
-0.66
1.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
1101.774

> <PUBCHEM_SHAPE_VOLUME>
286.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0096188 (5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-methyl-3'-O-glucuronide)

Structure for BMDB0096188 (5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-methyl-3'-O-glucuronide)