Bovine Metabolome Database: Showing structure for BMDB0001381 (Prostaglandin H2)

445049
  -OEChem-03112023053D

57 58  0     1  0  0  0  0  0999 V2000
    4.4643   -0.7375   -0.1995 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5336    0.5861   -0.8665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4076    4.8473   -0.7857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976   -2.5281   -2.6983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3414   -1.2492   -1.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816   -0.3264    0.4955 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2542    1.0111   -0.2912 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6408   -0.4980    0.9548 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7154    1.4298   -0.0324 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0490    0.9031    1.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6626   -1.4827   -0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656    2.0189    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6287   -2.8375    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3474    2.6013   -0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6452    3.6168   -0.0992 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6378   -3.3557    1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000    3.2111   -0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407   -2.6302    1.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6199    2.1411    0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0449    1.6767    0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8960   -3.3574    0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5934    0.6604    1.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9127   -3.5986   -0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0038    0.2251    0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8777   -2.3275   -1.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5443   -0.2163    1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1153    0.8287   -1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8009   -1.2608    1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9458    2.4835   -0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592    1.3371    2.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1197    0.9730    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2648   -1.5829   -1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6645   -1.2252   -0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3004    2.2881    1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5195   -3.4474    0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079    2.3436   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5173    3.8194    0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7614   -4.3505    1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7416    4.0989   -0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2048    2.8653   -1.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409   -1.6009    0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157   -2.5421    2.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5897    2.5368    1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9551    1.2692    0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4996    5.1304   -0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0613    1.2408   -0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7079    2.5506    0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9837   -4.3251    1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770   -2.7700    1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9399   -0.2190    1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5995    1.0969    2.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8275   -4.1362   -0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0638   -4.2298   -0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6880    1.0796    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0237   -0.2449   -0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3780   -0.5007    1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2879   -1.7092   -3.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 15  1  0  0  0  0
  3 45  1  0  0  0  0
  4 25  1  0  0  0  0
  4 57  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  2  0  0  0  0
 12 34  1  0  0  0  0
 13 16  2  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 21  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 25  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
445049

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
120
49
2
34
27
95
51
33
36
88
97
1
118
62
115
58
74
105
92
93
8
114
28
106
116
12
65
102
50
45
16
41
73
81
47
70
91
22
112
83
123
121
119
94
56
18
101
44
110
20
35
82
61
85
124
57
25
43
15
122
71
5
29
64
72
23
127
76
14
13
79
104
66
54
38
108
80
42
24
31
109
117
26
52
60
46
30
125
103
77
84
48
78
75
17
107
111
9
63
32
55
67
6
19
99
89
90
40
126
59
69
68
53
7
113
39
21
37
11
87
100
86
4
10
98
96

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.28
11 0.14
12 -0.29
13 -0.29
14 -0.29
15 0.42
16 -0.29
18 0.14
2 -0.28
23 0.06
25 0.66
3 -0.68
34 0.15
35 0.15
36 0.15
38 0.15
4 -0.65
45 0.4
5 -0.57
57 0.5
7 0.14
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 24 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 25 anion
4 16 18 21 23 hydrophobe
4 17 19 20 22 hydrophobe
7 1 2 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0006CA7900000003

> <PUBCHEM_MMFF94_ENERGY>
36.1864

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.729

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18048036268285607257
10816530 23 16916776444030834640
1100329 8 18265618856598086337
11014199 57 17980197809685165815
12553582 1 18409441505397500381
13122387 1 18193272992823560993
13140716 1 18267580380714918184
14866123 147 18120919634938850666
19591789 44 18121783816279881794
20261772 1 18413109450417794889
21796203 349 17900863523019824457
22113638 7 18337393837519370057
23559900 14 17542497241773814904
6433294 58 17471575421624499305
6438718 38 18201998875635748694

> <PUBCHEM_SHAPE_MULTIPOLES>
485.14
8.71
6.01
1.44
3.38
0.67
0.53
2.57
-2.68
3.14
0.98
0.61
-1.08
-0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
966.664

> <PUBCHEM_SHAPE_VOLUME>
287.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0001381 (Prostaglandin H2)

Structure for BMDB0001381 (Prostaglandin H2)