Bovine Metabolome Database: Showing structure for BMDB0064137 (Valylglycine)

6993110
  -OEChem-12282218483D

26 25  0     1  0  0  0  0  0999 V2000
   -0.4771    2.0368   -0.6817 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8982   -1.5640   -0.3588 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0473    0.0997    0.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304    1.2947    0.4754 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7128    0.2418    0.1843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814   -1.0246    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6610    0.3819    0.6262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1826   -1.0047   -1.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1882   -1.6877    0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4320    0.9936   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0054    0.6144   -0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892   -0.3817    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1228   -1.6787    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755    0.3260    1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0909    1.4336   -0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6227    2.2240    0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6597    0.9441    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461   -2.0220   -1.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0535   -0.4083   -1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3064   -0.6095   -1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0731   -1.6862    1.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2830   -2.7301    0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1255   -1.1796    0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604   -0.5828    0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281    0.6704   -1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2426    1.6193    0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
6993110

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
9
14
13
3
8
15
5
7
10
11
4
12
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.57
11 0.19
12 0.91
15 0.45
16 0.45
17 0.45
2 -0.9
24 0.37
3 -0.9
4 -0.85
5 -0.73
7 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
3 2 3 12 anion
3 6 8 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
006AB4D600000001

> <PUBCHEM_MMFF94_ENERGY>
13.8736

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.65

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17704075135313839536
14390081 3 9079110042786624970
14445660 50 18272098179572565736
14577589 140 18202004304790668439
19837323 101 14274003399891355303
20281407 28 18411143523885404488
20653085 51 11386361508999463572
20871998 184 18201443562429357831
23402539 116 18040710356096650424
3248919 1 18334293184452864708

> <PUBCHEM_SHAPE_MULTIPOLES>
219.38
6.17
1.75
0.97
4.45
0.19
-0.22
-2.41
1.09
-0.84
-0.13
-0.52
-0.16
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
415.962

> <PUBCHEM_SHAPE_VOLUME>
134.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0064137 (Valylglycine)

Structure for BMDB0064137 (Valylglycine)