Bovine Metabolome Database: Showing structure for BMDB0109741 (N-Ethylmaleamic acid)

5369191
  -OEChem-12282222413D

19 18  0     0  0  0  0  0  0999 V2000
   -1.2948   -1.2617   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6319   -0.9845    0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264    1.2401   -0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9377    0.9719    0.0016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3673    0.7576    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7001   -0.7249   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0212   -0.0659    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3819    0.4346   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3975   -0.4372    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7835    0.0700   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7777    1.2490    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7763    1.2511   -0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6134    1.9346    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3676   -1.2374   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3688   -1.2395    0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7934   -0.8232   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5462    1.5071   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2451   -1.5110    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5710   -0.7007    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5369191

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.71
13 0.37
17 0.15
18 0.15
19 0.5
2 -0.65
3 -0.57
4 -0.73
5 0.3
7 0.62
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0051ED6700000001

> <PUBCHEM_MMFF94_ENERGY>
20.4933

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.427

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 10303809882536507699
12032990 46 18410299107439835387
12932764 1 17385432211745447214
14325111 11 18410573976762035077
14390081 3 18411980264908281128
190213 19 17676488362760905327
23402539 116 18130214982921082965
3248919 1 17203337697307403038

> <PUBCHEM_SHAPE_MULTIPOLES>
183.21
6.9
1.15
0.58
0.34
0.01
0
0.15
0
-0.02
0
-0.04
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
351.717

> <PUBCHEM_SHAPE_VOLUME>
110.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0109741 (N-Ethylmaleamic acid)

Structure for BMDB0109741 (N-Ethylmaleamic acid)