Bovine Metabolome Database: Showing structure for BMDB0064048 (Serylalanine)

7009578
  -OEChem-12242200103D

24 23  0     1  0  0  0  0  0999 V2000
    1.6724   -2.1891    0.1288 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0754    1.3847    1.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0492   -1.7300   -0.0237 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.7256   -0.1807   -0.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051    1.0828   -0.5086 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2095    0.1987   -0.3344 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1961    0.0860   -0.5104 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9830    0.6381    0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019    0.5823    0.1844 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7046   -1.2099    0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9311    1.8968   -0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5194   -0.5597    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429   -0.0749   -1.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960    0.7452    1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0417   -1.0581    1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5435   -1.6156   -0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1232    0.7374   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6161    1.3045    0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0144    1.9653   -0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1854   -0.4024   -1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886    1.7795   -1.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8660    2.2640   -0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1718    2.6738   -0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9836   -1.8855    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 24  1  0  0  0  0
  2  8  2  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  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
 11 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   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
7009578

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
12
26
27
16
5
13
22
18
3
25
2
28
15
24
21
10
9
7
11
20
1
14
23
8
17
19
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.28
12 0.91
17 0.45
18 0.45
19 0.45
2 -0.57
20 0.37
24 0.4
3 -0.9
4 -0.9
5 -0.85
6 -0.73
7 0.56
8 0.57
9 0.19

> <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 cation
1 5 donor
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>
006AF52A00000004

> <PUBCHEM_MMFF94_ENERGY>
17.4931

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.728

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18335423516497093916
12932764 1 17988635315792748845
14325111 11 18408887300002411133
15310529 11 18410292501611381244
15775835 57 18342182197282718247
17990270 104 18267305322545922150
20201158 50 18411419496719267794
20281407 28 18412548742647908897
20645477 70 18411697652060824855
20711985 365 18263922146715399797
21501502 16 18338518534434280621
23552423 10 18260549965816733706
3248919 1 18261944172346537652
58051976 378 18410295856450370532

> <PUBCHEM_SHAPE_MULTIPOLES>
213.52
5.34
1.91
0.75
0.72
0.41
0.09
0.64
-0.53
-0.14
0.03
-0.18
-0.21
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
408.341

> <PUBCHEM_SHAPE_VOLUME>
130.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0064048 (Serylalanine)

Structure for BMDB0064048 (Serylalanine)