Bovine Metabolome Database: Showing structure for BMDB0109725 (alpha-d-Xylofuranose)

10953689
  -OEChem-12282222403D

20 20  0     1  0  0  0  0  0999 V2000
   -0.1970    1.0571    0.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324   -1.8996    1.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9131   -0.3701   -1.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1047    1.6051    0.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9362    1.0780   -0.3144 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348   -1.2693   -0.2008 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8251   -0.0316   -0.4585 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4117   -0.6566   -0.0660 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1012    0.6294    0.6908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2749   -0.1423   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0525   -1.9978   -1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7894    0.2459   -1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1400   -1.2791    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0322    0.4526    1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3576   -0.2991    1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7822   -0.9568   -0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3319   -1.2406    1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3499    0.3013   -1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4783    1.4708   -0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8608    0.9779   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10953689

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
6
1
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
10 0.28
17 0.4
18 0.4
19 0.4
2 -0.68
20 0.4
3 -0.68
4 -0.68
5 -0.68
6 0.28
7 0.28
8 0.28
9 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
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
5 1 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
00A723D900000002

> <PUBCHEM_MMFF94_ENERGY>
25.3158

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.802

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 11368666428371153399
16945 1 18129669590603946471
18185500 45 17617659852010184371
21040471 1 18261110806930734607
21930827 45 18188502396185170834
29004967 10 17275104990052772990
5084963 1 17676767574173975423
68250623 7 18127952295386641590

> <PUBCHEM_SHAPE_MULTIPOLES>
176.45
3.03
1.57
0.92
1.61
0.13
-0.09
-1.19
-0.43
-0.24
0.37
-0.31
0.2
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
352.478

> <PUBCHEM_SHAPE_VOLUME>
103.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0109725 (alpha-d-Xylofuranose)

Structure for BMDB0109725 (alpha-d-Xylofuranose)