ContaminantDB: Showing structure for CHEM042293: L-threonate

5460407
  -OEChem-09232116163D

17 16  0     1  0  0  0  0  0999 V2000
   -1.1273   -1.3404   -0.8018 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376    1.7974   -0.6861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8592    0.1101    0.7984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4754   -1.6077    0.1521 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1119    0.3655    1.0724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026    0.0600   -0.6426 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5861    0.3855   -0.8211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4947    0.4825    0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4728   -0.2529    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4758    0.5610   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9465    0.0840   -1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185    1.5635    0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9773   -0.0152    1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7738   -1.5963   -1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6552    2.0160   -0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3353    0.5433    0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452   -2.0132    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5460407

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
17
1
8
9
18
15
5
7
14
6
10
3
11
16
13
4
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.68
14 0.4
15 0.4
16 0.4
17 0.5
2 -0.68
3 -0.68
4 -0.65
5 -0.57
6 0.28
7 0.34
8 0.28
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
005351B700000002

> <PUBCHEM_MMFF94_ENERGY>
9.7829

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.754

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18340480183342235463
20711978 78 17822297919714195807
21040471 1 17774739613875733445
21922407 69 18195530513280450785
23552333 60 17902780100788387335
23552449 11 17458634448932973841
24536 1 17988646358132451213
29004967 10 17968093097085369680
5084963 1 17630634265617483869

> <PUBCHEM_SHAPE_MULTIPOLES>
155.87
2.86
1.35
1.05
1.16
0.04
0.03
0.16
1.17
-0.41
-0.29
0.04
-0.09
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
294.862

> <PUBCHEM_SHAPE_VOLUME>
95.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM042293: L-threonate

Structure for CHEM042293: L-threonate