Bovine Metabolome Database: Showing structure for BMDB0000544 (5-Hydroxymethyl-4-methyluracil)

8983
  -OEChem-09232115533D

19 19  0     0  0  0  0  0  0999 V2000
   -2.9730   -0.0530    0.8327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332   -2.3321   -0.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2284   -0.0344    0.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640    1.1370    0.0320 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2529   -1.1945    0.0198 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8333    0.0507   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1054    1.1815   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1219   -1.2672   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3177   -0.0364   -0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6648    2.5765   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0041   -0.0281    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6024   -0.9368   -0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7004    0.8056   -1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610    2.0213    0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7572    2.6026   -0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248    3.0967   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3264    3.1453    0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7588   -2.0739    0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7728    0.7835    1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  2  0  0  0  0
  3 11  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8983

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.14
11 0.69
14 0.37
18 0.37
19 0.4
2 -0.57
3 -0.57
4 -0.54
5 -0.49
6 -0.12
7 -0.03
8 0.62
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
6 4 5 6 7 8 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0000231700000001

> <PUBCHEM_MMFF94_ENERGY>
19.5966

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.566

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410579487426570065
12423570 1 17677325138212034140
13380535 76 17760071930987230997
161256 15 17983311334514871591
16945 1 18410849962796837372
18185500 45 18265610068730683582
193761 8 17690277114635820495
21040471 1 18411417353540766374
23402655 69 18123731099171773741
23552423 10 17974010548523169806
2748010 2 18050844425419644252
29004967 10 18334017181143286881
5084963 1 18059287660982139826
528886 8 18411973646579676539
53812653 8 18336000704536373876

> <PUBCHEM_SHAPE_MULTIPOLES>
198.8
3.38
2.18
0.66
0.69
0.45
0.02
-0.19
0.57
-0.49
-0.17
-0.22
0.01
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
407.869

> <PUBCHEM_SHAPE_VOLUME>
113.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0000544 (5-Hydroxymethyl-4-methyluracil)

Structure for BMDB0000544 (5-Hydroxymethyl-4-methyluracil)