ContaminantDB: Showing structure for CHEM021666: 5-Hydroxyhexanoic acid

170748
  -OEChem-09232116253D

21 20  0     1  0  0  0  0  0999 V2000
   -2.3931   -0.5584   -1.1163 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -0.1766    0.8673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8099   -1.3040   -0.5376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8329    0.3747    0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0379    1.0050   -0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3079    0.2446    0.0612 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5097    1.0936   -0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645   -0.4204    1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500   -0.2584   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7563    0.9709    1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -0.6257    0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0446    0.4248   -1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3311    2.0139   -0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7135    1.2346   -0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5902    1.6797    0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817    1.6063   -1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8195   -1.4409    1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2052   -0.4987    0.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1403    0.1474    2.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3270   -0.5866   -1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175   -1.0484    1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
170748

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
39
3
33
37
8
42
12
43
14
31
38
18
40
4
28
25
2
32
11
36
15
27
7
26
20
44
35
29
5
23
6
41
9
22
34
21
24
30
13
17
16
10
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
2 -0.65
20 0.4
21 0.5
3 -0.57
6 0.28
7 0.06
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00029AFC00000001

> <PUBCHEM_MMFF94_ENERGY>
6.0938

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.431

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 12324241663391171145
12932764 1 17917998277930045705
14390081 3 11095888129427671715
15310529 11 16081377379065612807
20201158 50 18113054926241897299
20653085 51 12252189510950037935
21028194 46 10735868474118618420
230 275 8141795046056676270
29004967 10 18407762529740526016
3248919 1 18335141990154913881

> <PUBCHEM_SHAPE_MULTIPOLES>
167.61
5.08
1.1
1
0.73
0.14
0.18
-1.69
-0.67
-0.27
0
0.26
-0.15
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
306.532

> <PUBCHEM_SHAPE_VOLUME>
106.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM021666: 5-Hydroxyhexanoic acid

Structure for CHEM021666: 5-Hydroxyhexanoic acid