ContaminantDB: Showing structure for CHEM022820: 5-Hydroxypentanoic acid

25945
  -OEChem-03112021153D

18 17  0     0  0  0  0  0  0999 V2000
    4.0386   -0.2231    0.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678   -0.8213    0.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3917    1.2726   -0.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2953    0.2986    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6368   -0.4448   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9004   -0.6539   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232    0.5120    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2341    0.0598   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2361    0.9160    0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2444    0.9882   -0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022   -1.1257    0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6992   -1.0801   -0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8564   -1.2555   -0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8635   -1.3247    0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8067    1.1477    0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8146    1.1589   -0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0464   -0.7824    0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1359   -0.3651    0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  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  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25945

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
29
13
17
6
24
18
26
25
15
28
4
23
9
10
22
21
3
20
12
7
19
5
2
11
8
16
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
17 0.4
18 0.5
2 -0.65
3 -0.57
6 0.06
7 0.28
8 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 8 anion

> <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>
0000655900000001

> <PUBCHEM_MMFF94_ENERGY>
2.9231

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 10807939266749231002
12932764 1 17346587578163982166
14325111 11 18410573972530358310
14390081 3 18413386535969330656
3248919 1 17095532785379842274
5460574 1 9223234048150823143

> <PUBCHEM_SHAPE_MULTIPOLES>
147.03
6.16
0.95
0.58
2.81
0.14
0
-0.13
0.03
-0.49
0
0.02
0
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
264.915

> <PUBCHEM_SHAPE_VOLUME>
94.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM022820: 5-Hydroxypentanoic acid

Structure for CHEM022820: 5-Hydroxypentanoic acid