Bovine Metabolome Database: Showing structure for BMDB0001876 (Epinephrine sulfate)

3035453
  -OEChem-09032120103D

30 30  0     1  0  0  0  0  0999 V2000
    3.3640   -0.7422   -0.0987 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5858    1.7341   -0.8941 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626    0.6324   -0.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4182    1.4950    1.8695 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9375   -0.3450   -0.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1286   -1.0230    1.3055 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0569   -1.7475   -1.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2082   -1.5874    0.7515 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0514    0.7870    0.0406 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5675    0.7473   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6978   -0.5918   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7540    1.1434    0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9931    0.3145   -1.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6341    1.1066    0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    0.6738   -0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3948    0.2778   -1.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8473   -2.8749    0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3305    1.1451    1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5239   -0.9231   -1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7862   -0.4822   -0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1924    1.4817    1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075    0.0136   -2.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8349   -0.0562   -2.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4008   -1.2745    1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5507    1.7490   -0.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6307   -3.2551   -0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9322   -2.8154    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4596   -3.6047    1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3496    1.4296    1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1624    0.1246   -1.1115 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  9  1  0  0  0  0
  2 25  1  0  0  0  0
  3 15  1  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 23  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3035453

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
35
42
53
44
45
48
41
20
40
37
21
39
34
46
8
17
54
43
50
25
27
1
30
36
52
51
26
14
38
16
10
28
13
29
47
18
9
19
4
12
22
23
33
11
31
15
49
2
5
32
3
6
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 1.67
10 -0.14
11 0.27
12 -0.15
13 -0.15
14 0.08
15 0.08
16 -0.15
17 0.27
2 -0.68
21 0.15
22 0.15
23 0.15
24 0.36
25 0.4
29 0.45
3 -0.27
30 0.5
4 -0.53
5 -0.68
6 -0.65
7 -0.65
8 -0.9
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 2 donor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
1 8 donor
4 1 5 6 7 anion
6 10 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
002E513D00000007

> <PUBCHEM_MMFF94_ENERGY>
34.0332

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.805

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 22 17561368408859103969
11543360 7 18041008374696821324
11769659 78 18259984898560505955
11796584 16 18408042918518110063
12006461 19 18408888468423478055
12202030 40 18337383950393482057
124424 183 18130782326805571477
12500047 106 18262228920600037437
12633257 1 17416422041828227971
12644460 14 17417248887177350624
13705890 14 18333453161901381308
13760787 19 18187368696649217812
14115302 16 18336553724630849789
14252887 29 16917076538255042374
14289901 80 18188494691198776433
15209294 21 13470415447947879463
15375462 189 17847057788043217110
15653759 3 18343863338093378209
16945 1 18194130620114194541
17834072 32 10087106019665436739
17834074 16 18409168813750047415
200 152 17385730153990839100
22485316 2 18040433252921861060
23402539 116 15647052642911656142
23503958 8 18260829319459525347
23559900 14 18337103570517822453
26918003 58 18341890736960497622
568465 68 17632023026075950415
81228 2 17272029561546365441

> <PUBCHEM_SHAPE_MULTIPOLES>
313.5
7.89
2.06
1.34
1.69
1.32
-0.14
4.41
0.03
-2.01
-0.4
0.43
-0.25
1

> <PUBCHEM_SHAPE_SELFOVERLAP>
631.314

> <PUBCHEM_SHAPE_VOLUME>
185.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0001876 (Epinephrine sulfate)

Structure for BMDB0001876 (Epinephrine sulfate)