Bovine Metabolome Database: Showing structure for BMDB0001161 (4-Trimethylammoniobutanoic acid)

134
  -OEChem-10221912583D

26 25  0     0  0  0  0  0  0999 V2000
    3.9189   -0.6417    0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7585    1.3104   -0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2509    0.0085   -0.0012 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0004   -0.8583    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539    0.0060    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4857   -0.8807    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2595    0.9315    1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2580    0.8416   -1.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5511   -0.8045   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7721    0.0873   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0343   -1.5219   -0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434   -1.4719    0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2766    0.6598   -0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2938    0.6536    0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4631   -1.4707    0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3760   -0.2452    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4619   -1.5354   -0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5024    1.7110    1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2443    1.4069    1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842    0.3341    2.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114    1.6366   -1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0696    0.1832   -2.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2471    1.3014   -1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5839   -1.4297   -0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5967   -1.4479    0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7157   -0.0693    0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 26  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
134

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.65
10 0.66
2 -0.57
26 0.5
3 -1.01
4 0.5
6 0.5
7 0.5
8 0.5
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 cation
3 1 2 10 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000008600000001

> <PUBCHEM_MMFF94_ENERGY>
23.6968

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16515692155854892637
11062470 55 8574715697519948074
12162725 195 18273218599074517808
12932764 1 18040152894510157210
14144814 61 18341049636219099274
14325111 11 18410856572677743722
14390081 3 18041273305311567557
15310529 11 17131838633791336727
190213 19 18060136531219253830
20711983 171 17703519817327704505
21028194 46 18334576849689024382
23402539 116 17774994687662037063
3248919 1 18059572464563903054
57812782 119 18114176453871869938

> <PUBCHEM_SHAPE_MULTIPOLES>
189.08
6.42
1.16
0.92
3.32
0.12
-0.03
-0.27
0
-0.13
0.02
-0.76
0.29
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
344.027

> <PUBCHEM_SHAPE_VOLUME>
122.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0001161 (4-Trimethylammoniobutanoic acid)

Structure for BMDB0001161 (4-Trimethylammoniobutanoic acid)