Bovine Metabolome Database: Showing structure for BMDB0109669 (D-Xylonic acid)

6602431
  -OEChem-12272223523D

21 20  0     1  0  0  0  0  0999 V2000
   -0.2129   -1.5140    0.9760 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5473   -1.1126    0.7194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9726   -0.7390   -1.6077 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5170    1.7117    0.1647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0985    1.3724    1.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382   -0.2241   -0.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2806   -0.2976    0.4156 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6596   -0.5336   -0.2369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7760    0.2187   -0.5750 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3185    0.7147   -0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248    0.4033    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874    0.4020    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500   -1.2847   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4845    1.1686   -1.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3027    0.4681   -1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7179    1.1450   -1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4673   -1.8502    1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3870   -1.3012    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5591   -0.3380   -2.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0327    1.3081    0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9747    1.4924    1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  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>
6602431

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.28
11 0.66
17 0.4
18 0.4
19 0.4
2 -0.68
20 0.4
21 0.5
3 -0.68
4 -0.68
5 -0.65
6 -0.57
7 0.28
8 0.28
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
3 5 6 11 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0064BEBF00000001

> <PUBCHEM_MMFF94_ENERGY>
15.858

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.912

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 15574727901549265965
12932764 1 18114188497086684205
14325111 11 18186522111519230471
14390081 3 18341618152170743072
15310529 11 18060703904846578375
15775835 57 18340779160290078385
16945 1 18269281161941114967
20653085 51 17774182135404822032
20711985 344 13325761482258411962
21028194 46 18334577949137225276
21040471 1 17968104165432356262
21061003 4 17607235455513981434
23235685 24 17968096481846861180
23552423 10 17916595210946137503
29004967 10 15647349519261314309
3248919 1 18202280264945091919
369184 2 18187080659104825677
5084963 1 18336822000787697417

> <PUBCHEM_SHAPE_MULTIPOLES>
191.16
4.15
1.37
1.09
0.33
0.12
0.22
0.93
-0.2
-0.61
-0.36
0.21
-0.09
-0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
365.029

> <PUBCHEM_SHAPE_VOLUME>
116.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0109669 (D-​Xylonic acid)

Structure for BMDB0109669 (D-​Xylonic acid)

Showing structure for BMDB0109669 (D-Xylonic acid)

Structure for BMDB0109669 (D-Xylonic acid)