Bovine Metabolome Database: Showing structure for BMDB0109679 (N-Acetyl-beta-alanine)

76406
  -OEChem-10201915423D

18 17  0     0  0  0  0  0  0999 V2000
   -2.5895   -0.3603   -1.3103 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3963    0.9027   -0.7179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2427   -0.8519    0.8791 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614   -0.1331    0.6945 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015    0.9958    0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213    1.0709   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933   -0.0841   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247   -0.1431   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287   -1.3969   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4113    0.8946    1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5939    1.9145    0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836    1.1595   -1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7429    1.9535    0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6222   -1.0069    1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4650   -1.3827   -0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414   -1.5550    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0296   -2.2190   -0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1792   -1.1442   -1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
76406

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
14 0.37
18 0.5
2 -0.57
3 -0.57
4 -0.73
5 0.3
6 0.06
7 0.57
8 0.66
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
3 1 3 8 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
00012A7600000002

> <PUBCHEM_MMFF94_ENERGY>
5.3648

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 12468641577596980271
10857977 72 15123503713877082548
12897270 3 17822009808902223526
12932764 1 17846784009289386720
14390081 3 15068616093582087133
15310529 11 18410862065861839596
20653085 51 16008755671174997797
21040471 1 13406797722434423704
23552423 10 18335987454382696594
29004967 10 18202846573478549352
3248919 1 18334009493062169232

> <PUBCHEM_SHAPE_MULTIPOLES>
162.63
4.35
1.24
1
0.69
0.01
-0.05
-1.59
-0.81
0.29
0.04
-0.37
-0.02
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
303.176

> <PUBCHEM_SHAPE_VOLUME>
101.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0109679 (N-Acetyl-beta-alanine)

Structure for BMDB0109679 (N-Acetyl-beta-alanine)