Bovine Metabolome Database: Showing structure for BMDB0000963 (5-Methylthioribose 1-phosphate)

60205003
  -OEChem-10221912413D

28 28  0     1  0  0  0  0  0999 V2000
    3.3330   -2.0442   -0.3183 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9063   -0.8706    0.0356 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4009   -0.5240   -0.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7023   -0.1195    0.8115 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322    2.0954   -1.1482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6532    2.8367    0.4699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1476   -1.9541   -0.8949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4023    0.2464   -1.0234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9829   -1.4270    0.9209 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    1.5795    0.1788 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6616    0.0760    0.1654 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0077    1.6181    0.7427 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6450    0.4342    0.0421 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7398   -0.3974   -0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4528   -1.5497    1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1311    2.1427    0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8642   -0.2373    1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    1.4601    1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0273    0.7498   -0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5953    0.2850   -0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471   -0.4736   -1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602    2.1366   -1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208    3.5508    0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519   -2.4400    1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084   -1.0763    1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2188   -0.8669    0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6831   -2.5850   -1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000    0.0659   -1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60205003

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.46
10 0.28
11 0.28
12 0.28
13 0.56
14 0.23
15 0.23
2 1.51
22 0.4
23 0.4
27 0.5
28 0.5
3 -0.56
4 -0.55
5 -0.68
6 -0.68
7 -0.77
8 -0.77
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 15 hydrophobe
1 3 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 2 7 8 9 anion
5 3 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0396A7CB00000002

> <PUBCHEM_MMFF94_ENERGY>
3.3815

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.871

> <PUBCHEM_SHAPE_FINGERPRINT>
11769659 78 18410013213099876802
12553582 1 18343591737051562374
12932764 1 18055639662201268645
14252887 29 18059862736019192974
16945 1 18199756855805416012
17834072 14 18340757157493828720
18186145 218 17603860126789058071
20339313 130 18341623654023589475
20645477 70 18336259167284183583
20653085 51 7997384158362432470
20671657 53 17967817132773206886
20871998 184 17986670368534377878
20871998 22 18200884980589857038
21296965 67 18411420587756726298
21501925 9 18343015580310751218
22802520 49 18113330934078681197
23419403 2 18053628513653257480
23526113 38 17895761827715575425
23532345 88 18262235650270276654
23557571 272 17986109609399288742
23559900 14 18341039719535394704
3086196 2 18269549438921071218
6338986 31 18411979135595600398
81228 2 18124324808941970432

> <PUBCHEM_SHAPE_MULTIPOLES>
275.31
6.72
2.59
1.02
0.92
1.07
-0.04
-5.73
0.79
0.1
-0.01
0.07
-0.04
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
519.007

> <PUBCHEM_SHAPE_VOLUME>
173.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0000963 (5-Methylthioribose 1-phosphate)

Structure for BMDB0000963 (5-Methylthioribose 1-phosphate)