Bovine Metabolome Database: Showing structure for BMDB0011753 (Iminodiacetate)

8897
  -OEChem-09042100143D

16 15  0     0  0  0  0  0  0999 V2000
    3.5893    0.6735    0.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5971    0.6653   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4733   -1.3012   -0.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4665   -1.3015    0.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113   -0.0697   -0.0226 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1960    0.7391   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2041    0.7477   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4632   -0.0765    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4655   -0.0767    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    1.3608    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317    1.3893   -0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351    1.3783   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2181    1.3825    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0097   -0.6607   -0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3992    0.1201    0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4030    0.1062    0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8897

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
3
8
7
9
17
2
11
16
4
12
6
14
5
13
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.65
14 0.36
15 0.5
16 0.5
2 -0.65
3 -0.57
4 -0.57
5 -0.9
6 0.33
7 0.33
8 0.66
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 1 3 8 anion
3 2 4 9 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>
1

> <PUBCHEM_CONFORMER_ID>
000022C100000001

> <PUBCHEM_MMFF94_ENERGY>
8.8115

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.714

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410575084689641065
12932764 1 18410291410668530380
14325111 11 18410855464423135590
20201158 50 18411418405850140258
20645477 70 18340765927527449295
23552423 10 18187928425519513879
3248919 1 18410566292865069484
5460574 1 9223232948839726884

> <PUBCHEM_SHAPE_MULTIPOLES>
156.76
6.1
1.11
0.56
0.02
0.28
0
-0.03
0.04
0
0
0
-0.02
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
293.974

> <PUBCHEM_SHAPE_VOLUME>
97.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0011753 (Iminodiacetate)

Structure for BMDB0011753 (Iminodiacetate)