ContaminantDB: Showing structure for CHEM034952: Mesaconic acid

638129
  -OEChem-09232116053D

15 14  0     0  0  0  0  0  0999 V2000
   -1.3252    1.0350    1.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8262   -0.5030    0.0504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498    1.2939   -1.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809    1.2558   -0.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404   -0.8296   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8125   -1.8784   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -1.0295   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1623    0.5994   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943    0.0564   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4490   -1.7598    0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376   -1.7958   -0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858   -2.8862   -0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9690   -2.0478   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6068    1.9741    1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5357    0.1739    0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  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  2  0  0  0  0
  5  8  1  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  9  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
638129

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.65
13 0.15
14 0.5
15 0.5
2 -0.65
3 -0.57
4 -0.57
5 -0.12
6 0.14
7 -0.14
8 0.71
9 0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 hydrophobe
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>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0009BCB100000001

> <PUBCHEM_MMFF94_ENERGY>
22.2121

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.639

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 17762060238778317038
21040471 1 18193270802131699126
23235685 24 18200593570947459472
23552423 10 18188207723037723126
241688 4 18261955249030179936
24536 1 18060419097143972964
29004967 10 17682397301478709307
5084963 1 18408602591110336442

> <PUBCHEM_SHAPE_MULTIPOLES>
161.74
2.83
1.68
0.81
1.59
0.09
-0.06
0.59
-0.03
-0.8
0.06
-0.3
-0.28
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
317.099

> <PUBCHEM_SHAPE_VOLUME>
96.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM034952: Mesaconic acid

Structure for CHEM034952: Mesaconic acid