Bovine Metabolome Database: Showing structure for BMDB0004988 (Pi-Methylimidazoleacetic acid)

6451814
  -OEChem-09032120563D

18 18  0     0  0  0  0  0  0999 V2000
    3.3109    0.0397    0.2547 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7071    0.2515   -1.3392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379   -0.7792    0.0484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3462    1.0653   -0.2165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3447    0.2513    0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252    0.0682    0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1119    1.3793    0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3292   -0.2420   -0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973   -2.1819    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241    0.1478   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1471   -0.8936    1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635    0.8650    1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8402    2.4023    0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1430   -0.8446   -0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046   -2.7446   -0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247   -2.3110   -0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6673   -2.5225    1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9416    0.0694   -0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  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>
6451814

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
10 0.66
13 0.15
14 0.15
18 0.5
2 -0.57
3 0.05
4 -0.57
5 -0.33
6 0.24
7 0.08
8 0.04
9 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 1 2 10 anion
3 3 4 8 cation
5 3 4 5 7 8 rings

> <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>
0062726600000001

> <PUBCHEM_MMFF94_ENERGY>
8.3072

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17468172467532960465
12716758 59 18413387631381098642
13024252 1 14634868660677055305
20201158 50 17561083600903304318
20871998 184 18200597041297196783
21040471 1 18338790131091543275
23235685 24 18410569552966884173
23402539 116 18271511040173325277
23552423 10 18116428348216975352
29004967 10 16056881333867110160
369184 2 18272651242347442272
5084963 1 17530963579187483049

> <PUBCHEM_SHAPE_MULTIPOLES>
184.09
3.66
1.49
0.89
2.04
0.74
0.09
-0.46
0.45
-0.93
-0.07
0.33
-0.05
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
377.686

> <PUBCHEM_SHAPE_VOLUME>
109.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0004988 (Pi-Methylimidazoleacetic acid)

Structure for BMDB0004988 (Pi-Methylimidazoleacetic acid)