Bovine Metabolome Database: Showing structure for BMDB0109687 (Tryptophan 2-C-mannoside)

10981970
  -OEChem-12272222053D

48 50  0     1  0  0  0  0  0999 V2000
    2.1353   -0.9501    0.9093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560    0.7761   -2.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642    1.5872   -1.1364 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839   -2.0009   -0.9409 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2372    0.6656    1.9567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8177    1.6366   -1.6632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9609    2.7626   -0.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4277   -1.8061   -0.2528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5711    3.8620    0.7804 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -0.0841    0.0668 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8837   -0.1309   -1.3787 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3765    0.2074   -1.4417 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1634   -0.6560   -0.4541 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5424   -0.6872    0.9527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0716   -0.5572    0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1917    0.0759    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8354    0.5531    1.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833   -0.8265    0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547    1.4453    1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7769   -1.9995   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5402    2.5425    0.1438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6578   -0.7579    0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5796   -3.1116   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4729   -1.8626    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9400   -3.0204   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9005    2.3367   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4220    0.9403    0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540   -1.1362   -1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410    0.0513   -2.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2033   -0.3140   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9775   -1.5425    1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3695    0.4555    2.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4509    1.4730    1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2012   -2.4945   -0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3178    1.6780    1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0309    1.4760    1.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2323    0.4754   -2.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0182    2.0999   -1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7652   -2.5169   -0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731    2.5534   -0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0915    0.1327    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656   -4.0134   -0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3997    1.4492    2.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5334   -1.8158    0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5912   -3.8668   -0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665    4.0490    1.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466    3.8607    1.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6977    1.5128   -2.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 37  1  0  0  0  0
  3 12  1  0  0  0  0
  3 38  1  0  0  0  0
  4 13  1  0  0  0  0
  4 39  1  0  0  0  0
  5 17  1  0  0  0  0
  5 43  1  0  0  0  0
  6 26  1  0  0  0  0
  6 48  1  0  0  0  0
  7 26  2  0  0  0  0
  8 15  1  0  0  0  0
  8 20  1  0  0  0  0
  8 34  1  0  0  0  0
  9 21  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 23  2  0  0  0  0
 21 26  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  2  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10981970

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.56
10 0.46
11 0.28
12 0.28
13 0.28
14 0.28
15 -0.33
16 -0.18
17 0.28
19 0.18
2 -0.68
20 -0.15
21 0.33
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.66
3 -0.68
34 0.27
37 0.4
38 0.4
39 0.4
4 -0.68
41 0.15
42 0.15
43 0.4
44 0.15
45 0.15
46 0.36
47 0.36
48 0.5
5 -0.68
6 -0.65
7 -0.57
8 0.03
9 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00A7925200000001

> <PUBCHEM_MMFF94_ENERGY>
54.0726

> <PUBCHEM_FEATURE_SELFOVERLAP>
96.591

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18269816672192820234
10369192 42 16771540948998104224
11578080 2 18272083907459661864
11595378 159 18262234529526385856
12035758 1 18413110572353526801
12173636 292 18196089941667053741
12236239 1 18114184193714537466
12403259 415 18130792239605615970
12422481 6 18117869645506840921
12553582 1 18266749158751695763
12714826 92 18409167740282283267
12788726 201 18261401103817822243
13583140 156 17845928551100006702
14081887 123 18413103961528562632
14178342 30 18262507105642504906
14790565 3 18196387922636230121
15961568 22 18196089078616420072
16752209 62 18407762525561811243
17492 89 18334867120886026830
17818456 19 18263642866277086282
1813 80 18197504141353912731
192875 21 17603860156616660482
20600515 1 17986401207213418443
20645477 70 14851595584230839962
20715895 44 18042394743533633549
21304303 282 17903882640595188165
2132832 1 17968650631301620612
22182313 1 17846498149562439000
22907989 373 18411142424400384701
229495 10 14476138691093758091
23366157 5 17470728175248617043
23419403 2 17631435930032650089
23557571 272 18342465845581218636
23559900 14 18271250405053025118
23598288 3 18260562103863804411
25147074 1 17821453469568252356
312423 11 17603592936805262142
350125 39 18051995627121668107
57527585 21 16630807707426617072
7164475 11 18409173229076505206
7471813 234 18189051069740932814
7615 1 17894349986377107598
81228 2 18198647538799088659
84936 182 17334775279934103873
90316 7 18412550937545119403
9862522 239 17605543350110640341

> <PUBCHEM_SHAPE_MULTIPOLES>
484.02
9.24
3.56
1.54
5.73
1.82
-0.15
-2.59
1.41
-5.18
-0.15
1.74
0.47
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
1038.052

> <PUBCHEM_SHAPE_VOLUME>
264.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0109687 (Tryptophan 2-C-mannoside)

Structure for BMDB0109687 (Tryptophan 2-C-mannoside)