Bovine Metabolome Database: Showing structure for BMDB0063761 (Alanylserine)

1549432
  -OEChem-12242200323D

24 23  0     1  0  0  0  0  0999 V2000
    1.4764    0.6566    1.4835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9070    1.8680   -1.1366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213   -2.0153   -0.2661 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.4138   -0.5626    0.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0975   -0.0771   -0.2327 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6193    0.7846   -0.3352 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4878   -0.1606   -0.5527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1551    0.1710    0.4412 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3240    0.1915    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9862   -1.5734   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5898    1.6189    0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042   -0.9014    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2034   -0.0420   -1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9753    0.0457    1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0669   -0.4440   -1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4107    0.5754   -0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9684    0.7457    0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349    1.7558   -0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3089   -1.6981    0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -2.3034   -0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8301   -1.8227   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4822    1.8483    0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8049    2.3222    0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1187    1.6475   -1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 11  1  0  0  0  0
  2 24  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
1549432

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
42
51
37
44
55
45
57
12
36
10
46
48
58
40
39
50
59
56
27
54
38
16
5
13
2
24
53
15
19
26
21
31
29
6
49
28
43
23
22
34
33
3
11
30
47
52
4
32
17
7
18
25
41
35
8
14
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
11 0.28
12 0.91
15 0.37
16 0.45
17 0.45
18 0.45
2 -0.68
24 0.4
3 -0.9
4 -0.9
5 -0.73
6 -0.85
7 0.56
8 0.19
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0017A47800000001

> <PUBCHEM_MMFF94_ENERGY>
16.1747

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.729

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18339636724769195681
12897270 3 18337393850108508894
12932741 1 18130493176421512040
12932764 1 17846773027189704126
13380536 127 17967801756616389472
14325111 11 18410860919327000644
15310529 11 18412827984315478678
20201158 50 17988931071514827590
20281407 28 18271813461673922354
23402539 116 17968932119342275630
23552423 10 18261676982599910570
23557571 272 18341061761070356436
3248919 1 17917148274106129228
5084963 1 18412548699445021889
58051976 100 18116720616457349174
8030462 33 16732984189313656752
81228 2 18335973255632337769
93112 12 18336549296503438124

> <PUBCHEM_SHAPE_MULTIPOLES>
213.52
5.4
1.76
0.9
2.06
0.18
-0.1
0.78
0.62
-0.76
0.29
0.09
-0.29
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
408.172

> <PUBCHEM_SHAPE_VOLUME>
130.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0063761 (Alanylserine)

Structure for BMDB0063761 (Alanylserine)