Bovine Metabolome Database: Showing structure for BMDB0006331 (cis,cis-Muconic acid)

5280518
  -OEChem-09032121153D

16 15  0     0  0  0  0  0  0999 V2000
   -2.8676   -1.2214    0.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8669   -1.2220   -0.2213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0770    1.0418    0.4211 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0773    1.0408   -0.4227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1960    0.0594   -0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1961    0.0609    0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4774    0.0591   -1.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4775    0.0611    1.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5507    0.0601   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5509    0.0601    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5616    0.0592   -1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5615    0.0625    1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610    0.0584   -2.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610    0.0627    2.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5793   -1.2768    0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5784   -1.2787   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  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
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280518

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 1 3 9 anion
3 2 4 10 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0050930600000001

> <PUBCHEM_MMFF94_ENERGY>
29.6291

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.559

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 14996284729686192349
12897270 3 15719386213798521270
12932764 1 18411689993748669541
14325111 11 18410855468718122370
14390081 3 16515675633052479516
15310529 11 18272931639361214604
190213 19 18410851066376702432
19422 9 18410576188469836391
20711983 171 18201723924914943909
3248919 1 18338502097462407586

> <PUBCHEM_SHAPE_MULTIPOLES>
182.32
5.4
0.99
0.99
0
0.11
0
-0.03
0
0
0
0
-0.05
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
357.949

> <PUBCHEM_SHAPE_VOLUME>
108.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0006331 (cis,cis-Muconic acid)

Structure for BMDB0006331 (cis,cis-Muconic acid)