Bovine Metabolome Database: Showing structure for BMDB0001241 (2-Aminomuconic acid)

5459864
  -OEChem-10042218583D

18 17  0     0  0  0  0  0  0999 V2000
    3.9847    0.4297    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0053   -1.6182    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2400   -0.9510   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5050    1.2002    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7382    1.7423   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6377    0.3804   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086   -0.3542   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411    0.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267   -0.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9126   -0.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743    0.0007    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5677   -1.4414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9547    1.2584    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8565   -1.6911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097    2.3221   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6529    2.1764   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316   -0.0654    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1398   -0.5602   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 18  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5459864

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
8
4
7
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.65
10 0.71
11 0.71
12 0.15
13 0.15
14 0.15
15 0.4
16 0.4
17 0.5
18 0.5
2 -0.57
3 -0.65
4 -0.57
5 -0.9
6 0.11
7 -0.15
8 -0.15
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 1 2 10 anion
3 3 4 11 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00534F9800000001

> <PUBCHEM_MMFF94_ENERGY>
22.6512

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.713

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18202566155243141390
11062470 55 17988924470212968306
12932764 1 17560794472300114285
14144814 61 18412826863091670067
14252887 29 18130794430223897454
14325111 11 18410575084853086915
15477762 27 18410575102122672446
190213 19 16950286208539702735
1986462 14 18334296444549411311
20279233 1 17968101936260135274
20645477 70 18340204085844518742
20871998 22 18055636119064739886
22485316 2 18409726248849234103
23402539 116 18130498683302633309
23402655 69 18411415094593846605
93112 12 18410574019769762887

> <PUBCHEM_SHAPE_MULTIPOLES>
197.92
7.67
1.28
0.57
2.73
0.15
0
-0.7
0
-0.41
0
0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
390.062

> <PUBCHEM_SHAPE_VOLUME>
116.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0001241 (2-Aminomuconic acid)

Structure for BMDB0001241 (2-Aminomuconic acid)