Bovine Metabolome Database: Showing structure for BMDB0063762 (Alanylthreonine)

6427004
  -OEChem-12242200333D

27 26  0     1  0  0  0  0  0999 V2000
   -2.4317    1.0638   -1.3198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1613   -1.9710    1.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183   -0.5895    1.4808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596   -1.8094   -1.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913    0.3731   -0.1608 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7047    0.7464    0.4601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0846    0.0853    0.4527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1695    1.1014    0.0822 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5903    0.4442   -0.4347 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4017    0.0069    0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8007    2.5270    0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4794   -1.3172    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9806   -0.6611   -1.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9350    0.0822    1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1056    0.8339    0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1887    0.7964   -1.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345    1.3547   -0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9332    2.8867   -0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5848    2.6018    1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254    3.2082    0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1516   -0.8866   -2.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2313   -1.5907   -0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8431   -0.3673   -2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8121    0.1945   -1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5098    1.0467   -0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0005   -0.1015    0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4343   -2.8695    0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 24  1  0  0  0  0
  2 12  1  0  0  0  0
  2 27  1  0  0  0  0
  3 10  2  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6427004

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.57
12 0.66
16 0.37
2 -0.65
24 0.4
25 0.36
26 0.36
27 0.5
3 -0.57
4 -0.57
5 -0.73
6 -0.99
7 0.36
8 0.28
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
3 2 4 12 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0062117C00000001

> <PUBCHEM_MMFF94_ENERGY>
15.848

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.732

> <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17905889536983332841
12138202 97 18271512148227168126
12186901 62 18189919572326473143
12716758 59 18341621369264479296
12932764 1 17967257485713128016
13024252 1 16805321123998457617
13764800 53 18410862044529506113
15490181 8 18050844421267192659
15775835 57 17895189957073102668
16945 1 18334300837884392545
19837323 101 18271250413152492097
20279233 1 17847061090899480494
20645477 56 18342179946973309648
20653085 51 17559677235358547865
20711985 344 18411976992375271251
20871998 184 18271252706744064943
21524375 3 18122623843111073473
22802520 49 18129957680099240484
23402539 116 18271509932288170757
23557571 272 18341056327857404036
2748010 2 18125427855296403337
3248919 1 18059855052253635040
369184 2 11530482254699690348
6333449 129 18413387648376461728
81228 2 18411139181721032145

> <PUBCHEM_SHAPE_MULTIPOLES>
234.09
4.95
2.03
1.21
3.87
0.08
-0.09
1.01
-0.64
-2
0.11
0.2
-0.26
0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
449.278

> <PUBCHEM_SHAPE_VOLUME>
143

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0063762 (Alanylthreonine)

Structure for BMDB0063762 (Alanylthreonine)