ContaminantDB: Showing structure for CHEM043479: Methyl hydroxymethoxyacetate

88226
  -OEChem-10101915053D

16 15  0     0  0  0  0  0  0999 V2000
    1.3244    0.6535    0.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9248   -0.8114    0.1435 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0950   -0.7774   -0.5463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2346    1.3464   -0.2994 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678   -0.3738    0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0012    0.1849    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6562    0.2078    0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2828   -0.4300   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5592   -1.1878   -0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3913   -0.7387    1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7496   -0.1694    1.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3156    1.0744    0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5922    0.3420    0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9141   -1.3112    0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3985   -0.0771   -1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705   -1.6458   -0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
88226

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.56
16 0.4
2 -0.43
3 -0.68
4 -0.57
5 0.34
6 0.66
7 0.56
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
000158A200000001

> <PUBCHEM_MMFF94_ENERGY>
7.4533

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.341

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 13262394466606947167
12897270 3 18260544528335428411
14325111 11 18413387644028532584
16714656 1 18408882957990785435
21293036 1 16733270126692822598
23552423 10 17750792134495436922
29004967 10 17275106132724829962
5460574 1 9799697008241451728

> <PUBCHEM_SHAPE_MULTIPOLES>
141.16
5.06
0.99
0.64
0.41
0.17
0.01
-1.13
-0.36
-0.14
-0.08
0.13
-0.03
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
256.633

> <PUBCHEM_SHAPE_VOLUME>
89.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043479: Methyl hydroxymethoxyacetate

Structure for CHEM043479: Methyl hydroxymethoxyacetate