Bovine Metabolome Database: Showing structure for BMDB0109715 (beta-Mannosylglycerate)

9835118
  -OEChem-12282222393D

34 34  0     1  0  0  0  0  0999 V2000
    0.6776    0.7531   -0.2811 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227   -2.4943    0.0608 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    0.1634    0.6738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2122   -0.6385   -0.2497 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0024   -1.7895   -1.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875    3.3607   -0.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799    1.4159    0.5545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3088    1.1348   -0.5015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3075   -0.9130    1.3712 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747   -1.4311    0.4862 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9508   -0.1005   -0.0049 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9591   -1.6422   -0.0504 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9660    1.0445    0.2704 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0938   -0.4259    0.2778 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4436    2.3551   -0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119    0.3706   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4445    0.0208   -0.6767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0894   -1.1838   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3592   -1.4539    1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1846   -0.1676   -1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5221   -2.5661    0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8459    1.2043    1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105   -0.3132    1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5333    2.2755   -1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4073    2.6689    0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1138   -2.3113    0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850    0.2268    1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024   -0.9228   -1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6358    3.0683   -0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3011   -0.1358   -1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4597   -2.0749   -0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0641   -1.3905   -0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    1.2221    0.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7255   -1.7025    1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 26  1  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  5 12  1  0  0  0  0
  5 28  1  0  0  0  0
  6 15  1  0  0  0  0
  6 29  1  0  0  0  0
  7 16  2  0  0  0  0
  8 17  1  0  0  0  0
  8 33  1  0  0  0  0
  9 18  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  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 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9835118

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
22
37
64
63
40
27
51
60
67
56
49
62
26
14
31
15
66
52
65
36
30
43
55
47
41
18
68
16
53
24
4
5
17
48
35
61
34
20
11
13
54
19
45
57
28
23
50
21
10
59
3
33
8
58
42
9
39
29
46
2
44
25
7
6
32
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.28
14 0.56
15 0.28
16 0.66
17 0.34
18 0.28
2 -0.68
26 0.4
27 0.4
28 0.4
29 0.4
3 -0.68
33 0.4
34 0.4
4 -0.43
5 -0.68
6 -0.68
7 -0.57
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 1 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0096126E00000001

> <PUBCHEM_MMFF94_ENERGY>
36.6404

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.174

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18334008411110303213
11471102 20 18410284783533882406
11615757 297 18272377498638840731
116883 192 17909265784862658948
12507557 5 18408878546917103769
13134695 92 18337378353972104284
13140716 1 18123465253021253496
13296908 3 18334013883046331251
13583140 156 17749652065755248023
14026960 21 18191308388767070921
14251717 144 18410569587236847990
14289901 80 18339076090346517787
15219456 202 18335138696147080491
15442244 35 18268147548215077456
16945 1 18410014372846697706
18186145 218 18129952302626424269
200 152 18201990024398988111
20559304 39 18411701006382667024
20606313 2 18410288082364158244
20645477 70 18411129243367292767
20681677 76 18334006212187053653
21524375 3 18125444369466716460
21639500 275 18337939199106902349
221490 88 18335145301495636451
22854114 111 18339079401249474541
22959321 4 18409729582123456067
23402539 116 18341319041994888255
23559900 14 18337665326301465651
2748010 2 18123737678707638588
3060560 45 18131633366074874190
3286 77 18186516618076775966
49207404 50 18044099170665052553
5104073 3 18411416168414805555
54173680 148 17617091404978594002
58051976 378 18342173401500978007
7364860 26 18411699919729469908
81228 2 17621608211076563969
9709674 26 18335703866567335211

> <PUBCHEM_SHAPE_MULTIPOLES>
317.61
7.75
2.61
0.87
6.79
1.22
0.03
-0.7
-0.94
-2.4
0.22
0.32
-0.23
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
639.365

> <PUBCHEM_SHAPE_VOLUME>
181.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0109715 (beta-Mannosylglycerate)

Structure for BMDB0109715 (beta-Mannosylglycerate)