Bovine Metabolome Database: Showing structure for BMDB0109708 (3,6-Anhydro-D-galactose)

5318964
  -OEChem-12282222393D

21 21  0     1  0  0  0  0  0999 V2000
    0.3327    1.1614   -0.8276 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6746   -1.7466   -0.9814 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9528    0.6745    1.6600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7384   -1.3928    0.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5206    0.3121   -0.2347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886   -0.1781   -0.5072 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1311   -0.9171    0.0439 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1288    0.1826    0.3371 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7550    1.2507   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2374   -0.0884    0.4862 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3899    0.7417   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406   -0.6419   -1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102   -1.5494    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1746   -0.1190    0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0103    2.2626   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2095    1.0574   -1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9124    0.3550    1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137   -2.4316   -1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1482   -0.0567    2.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1640    1.8079   -0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3820   -1.3333    1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5318964

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
6
5
10
8
3
12
2
9
11
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.56
10 0.34
11 0.45
18 0.4
19 0.4
2 -0.68
20 0.06
21 0.4
3 -0.68
4 -0.68
5 -0.57
6 0.28
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
5 1 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0051293400000007

> <PUBCHEM_MMFF94_ENERGY>
22.2042

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.684

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17561086899691505549
15775835 57 17561078133236005941
16945 1 18268169603109395780
18186145 218 18265052440864325205
21040471 1 18269838781998364534
230 275 18335419041362665609
23235685 24 18408882953527149580
29004967 10 18335145275725579152
3248919 1 18408603669395047521
5084963 1 18268997496705241033
68250623 7 17389681983512080558
8030462 33 17917724482454885761

> <PUBCHEM_SHAPE_MULTIPOLES>
197.03
3.91
1.4
1.05
3
0.28
0.26
-0.49
0.24
-0.4
-0.27
-0.58
-0.03
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
395.31

> <PUBCHEM_SHAPE_VOLUME>
116.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0109708 (3,6-Anhydro-D-galactose)

Structure for BMDB0109708 (3,6-Anhydro-D-galactose)