Bovine Metabolome Database: Showing structure for BMDB0006792 (Epimelibiose)

11724912
  -OEChem-12272223093D

45 46  0     1  0  0  0  0  0999 V2000
   -2.3365   -0.6714   -1.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4514    0.6735   -1.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2922    0.4819   -0.8524 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569   -2.1305    0.8286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6296    2.9017   -0.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3887    2.3560    1.4862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5936    0.0595    0.4995 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2834   -0.7546    2.5308 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569    1.7139    1.2800 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6709   -0.1328   -1.5103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4060   -3.3369   -0.5464 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460   -0.5798   -0.9472 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8583   -0.8224    0.5672 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3768    1.6963   -0.5982 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5833    1.3511    0.8766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6381    0.5659   -1.3190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2603   -0.0159    1.0102 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2849   -0.7031    1.1068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4837   -1.0735    0.2148 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9252    0.6128    0.6619 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4231   -0.5552   -1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8138    0.7931   -0.8512 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1817   -2.4294    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845   -1.3840   -1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155   -0.1094    1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3510    1.8735   -1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6218    1.3468    1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6068    0.7955   -2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3429   -0.2950    2.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8853   -1.5529    0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4864   -1.1944    0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740    0.6427    0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0574   -1.5284   -1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577   -0.3378   -2.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1380    1.8053   -1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1648   -2.3764   -0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3028   -2.8232    1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041   -2.1342    0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202    3.0818   -1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396    3.2085    1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5483    0.1200   -0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6367   -0.1071    2.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4427    1.6702    2.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    0.2592   -2.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390   -3.4197   -0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 12  1  0  0  0  0
  2 22  1  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  1  0  0  0  0
  4 38  1  0  0  0  0
  5 14  1  0  0  0  0
  5 39  1  0  0  0  0
  6 15  1  0  0  0  0
  6 40  1  0  0  0  0
  7 17  1  0  0  0  0
  7 41  1  0  0  0  0
  8 18  1  0  0  0  0
  8 42  1  0  0  0  0
  9 20  1  0  0  0  0
  9 43  1  0  0  0  0
 10 22  1  0  0  0  0
 10 44  1  0  0  0  0
 11 23  1  0  0  0  0
 11 45  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 12 24  1  0  0  0  0
 13 18  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 23  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11724912

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
40
39
8
4
34
35
38
15
26
25
18
23
9
37
19
33
5
31
7
41
10
30
21
29
11
17
36
2
16
6
27
22
32
3
12
24
28
13
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.56
10 -0.68
11 -0.68
12 0.28
13 0.28
14 0.28
15 0.28
16 0.56
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.28
21 0.28
22 0.56
23 0.28
3 -0.56
38 0.4
39 0.4
4 -0.68
40 0.4
41 0.4
42 0.4
43 0.4
44 0.4
45 0.4
5 -0.68
6 -0.68
7 -0.68
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
21
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 1 14 15 16 17 19 rings
6 2 12 13 18 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
00B2E87000000001

> <PUBCHEM_MMFF94_ENERGY>
63.7538

> <PUBCHEM_FEATURE_SELFOVERLAP>
106.713

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18131629006429795567
11265709 11 18124036982315777631
11552529 35 18272086149184819367
11578080 2 17751622476628960093
12173636 292 18271806770663351843
12553582 1 18260832652317275767
12633257 1 18343866615021329601
12670545 47 18202282519818746473
13032168 30 18043814401327574131
13224815 77 18333728026859899060
13533116 47 18337951182561685899
13583140 156 18266437898123760368
13693222 15 17385442111497430012
13764800 53 17775569710700072297
14081887 123 18341609364820506475
14223421 5 18411132541522276774
14289901 80 17749102288397828380
14341114 328 18334299811703934180
14787075 74 17685494651656822260
15375462 189 17895199960262723711
18186145 218 15841556297157376132
18219364 16 15985109608547036671
18981168 100 16773786004958181648
19862831 5 12751234779186717141
20442098 301 18186802448261185422
20645477 70 15068613899212455962
21503847 285 18202007637996974632
21864079 5 17704064101659446520
23419403 2 17550909979279340087
23493267 7 18130797706793015570
23503958 25 17632578270757777328
23557571 272 18270410510881289367
23559900 14 18271259230525126975
27216 239 17704067400283591137
2838139 119 14907350625042972345
3797600 57 18198344159473226944
392239 28 18048591822468381944
7097593 13 18044362834454987426
90316 7 18259990340580067149
9882013 296 17530969085583443844

> <PUBCHEM_SHAPE_MULTIPOLES>
408.77
8.6
2.55
1.71
3.28
0.48
-0.35
-0.63
-1.8
-2.79
-0.17
1.12
-0.11
-0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
838.604

> <PUBCHEM_SHAPE_VOLUME>
230.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0006792 (Epimelibiose)

Structure for BMDB0006792 (Epimelibiose)