ContaminantDB: Showing structure for CHEM044387: 3-hydroxy-2-(hydroxymethyl)-2-methylpropionaldehyde

87688
  -OEChem-10101915443D

18 17  0     0  0  0  0  0  0999 V2000
    2.0167   -0.4527   -0.8816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1504    0.3943   -0.8502 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8263    1.8784    0.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1297   -0.3723    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118   -0.6109   -1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488   -0.5444    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604   -1.3386    1.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1138    1.0463    0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4331   -1.6274   -1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2888    0.0875   -1.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845   -1.5524   -0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1821   -0.3821    1.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2247   -2.3811    1.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4224   -1.1863    1.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1867   -1.1920    2.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028    1.3026    1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1883    0.4805   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1068    0.2368   -0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 17  1  0  0  0  0
  2  6  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
87688

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.68
16 0.06
17 0.4
18 0.4
2 -0.68
3 -0.57
4 0.06
5 0.28
6 0.28
8 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <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>
0001568800000001

> <PUBCHEM_MMFF94_ENERGY>
15.7811

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.449

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10982527848927496362
137420 1 13468731176417524402
14128692 85 16702023118496005455
20653085 51 16517122569006423198
21040471 1 17531237409322918939
24536 1 17774426283300739503
29004967 10 17988098732538147023
5084963 1 17834376188142224425
5943 1 10876844466255348978
68250623 7 17835495490958396202

> <PUBCHEM_SHAPE_MULTIPOLES>
147.03
1.97
1.48
1.25
0.59
0.43
-0.03
0.01
0.8
-0.36
-0.51
-0.22
-0.26
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
273.573

> <PUBCHEM_SHAPE_VOLUME>
92.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044387: 3-hydroxy-2-(hydroxymethyl)-2-methylpropionaldehyde

Structure for CHEM044387: 3-hydroxy-2-(hydroxymethyl)-2-methylpropionaldehyde