Human Metabolome Database: Showing structure for HMDB0061652 (3-Hydroxyhexanoic acid)

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11829482
  -OEChem-10241911213D

21 20  0     1  0  0  0  0  0999 V2000
    0.1327    1.0929    0.8997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2499   -0.8035    0.4707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4547    0.9883   -0.6795 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408    0.1699   -0.1827 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5906   -0.5538   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115    0.3708   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9377   -0.8018   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1368   -0.3645   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701   -0.0982   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2066    0.7441   -1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6611   -1.3031   -0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6328   -1.0942    0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    1.1222    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7960    0.9146   -1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8859   -1.3510    0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9041   -1.5207   -0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2524   -1.1002   -0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9710    0.3413   -0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2028   -0.8882    0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341    1.6652    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1127   -0.3378    0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  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  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  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  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>
11829482

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
2 -0.65
20 0.4
21 0.5
3 -0.57
4 0.28
7 0.06
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 8 hydrophobe
3 2 3 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00B480EA00000003

> <PUBCHEM_MMFF94_ENERGY>
5.5205

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 14764631914785448082
12932764 1 18272359893330699238
14325111 11 18259703393677273374
14390081 3 18334008393503088188
15310529 11 18040991830345542715
21293036 1 18202559592248179086
29004967 10 17917715699025193299
3248919 1 15647061447188541130
5460574 1 9727637202131952950

> <PUBCHEM_SHAPE_MULTIPOLES>
167.61
6.13
0.98
0.73
3.01
0.08
0.03
-0.71
-0.11
-0.29
0.05
-0.11
0.09
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
306.65

> <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 HMDB0061652 (3-Hydroxyhexanoic acid)

Structure for HMDB0061652 (3-Hydroxyhexanoic acid)