Human Metabolome Database: Showing structure for HMDB0013824 (2-Pentylfuran)

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19602
  -OEChem-10021610143D

24 24  0     0  0  0  0  0  0999 V2000
   -1.5128   -0.1364   -1.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1262   -1.2907   -0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420   -0.0888    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2117   -1.6097    0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1814    0.1764   -0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347   -0.5086    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9149    1.3443    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9320    0.1821    1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7324    1.0824    0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4409    0.8491   -0.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9680   -1.1065   -1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7718   -2.1743   -0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.8081    0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072   -0.2769    1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0423   -1.8306    1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314   -2.5182   -0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0177    0.3913   -1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8133   -0.7176   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1234    1.1455    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8689    1.5169   -0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3233    2.2630    0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8886    0.0727    2.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4337    1.8103    0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7890    1.2770   -1.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19602

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.28
10 -0.01
22 0.15
23 0.15
24 0.15
4 0.18
6 -0.04
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 7 hydrophobe
4 2 3 4 5 hydrophobe
5 1 6 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00004C9200000001

> <PUBCHEM_MMFF94_ENERGY>
-0.1944

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18413394232804017144
10857977 72 16733851699977808715
11127187 94 12895071812375015169
12897270 3 15841544171926680842
14390081 3 18410575054614132096
15775835 57 18272088279535668172
18186145 218 18273224088459310508
20281407 28 8790887380522835882
20361792 2 9439400229084613058
20645464 45 18040439858307450522
20653085 51 17917160402698238226
20671657 53 12823301199968052986
21028194 46 18409173216202094090
23500284 214 18410017658401733880
23552423 10 16771265769994770335
27216 239 18114465685712855480
369184 2 16443066071566721675
528716 315 16128656379160200996

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
5.8
1.46
0.98
4.83
0.23
0.02
-3.4
-0.04
0.31
-0.05
-0.54
-0.08
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
393.193

> <PUBCHEM_SHAPE_VOLUME>
122

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for HMDB0013824 (2-Pentylfuran)

Structure for HMDB0013824 (2-Pentylfuran)