ContaminantDB: Showing structure for CHEM003382: 3-Hydroxyvaleric acid

107802
  -OEChem-09232116253D

18 17  0     1  0  0  0  0  0999 V2000
    0.6577   -1.9540   -0.1261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239    1.4850    0.0253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8632   -0.6574   -0.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9705   -0.6884    0.4636 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5777    0.1954   -0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3047   -0.1021    1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0566    1.5489   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3707    0.1726    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7122   -0.8666    1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309   -0.3377   -1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8724    0.3310   -1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0785    0.8171    1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7448   -0.8035    1.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5690    2.0858   -0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7595    1.4345    0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2227    2.1725    0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3042   -2.5247    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104    1.6719   -0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  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
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 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>
107802

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
1
20
14
17
10
12
7
18
21
11
6
19
4
15
13
16
3
9
8
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
17 0.4
18 0.5
2 -0.65
3 -0.57
4 0.28
6 0.06
8 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 7 hydrophobe
3 2 3 8 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
0001A51A00000005

> <PUBCHEM_MMFF94_ENERGY>
5.6265

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.506

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18339921618676998029
137420 1 13490297921087106538
18185500 45 18125721188514053978
20096714 4 18261961747294586672
21040471 1 18263650713482938400
23211744 25 17987228018123512073
23552423 10 18340198571259166479
23552449 1 17545606016369288204
24536 1 18188483580117907547
29004967 10 17902238814502353082
5084963 1 18130513023681482608
5943 1 14067688525241337146

> <PUBCHEM_SHAPE_MULTIPOLES>
147.03
2.61
1.63
0.88
0.17
0.17
-0.11
-1.07
0.5
0.25
0.07
-0.06
0.07
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
269.787

> <PUBCHEM_SHAPE_VOLUME>
93.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM003382: 3-Hydroxyvaleric acid

Structure for CHEM003382: 3-Hydroxyvaleric acid