Livestock Metabolome Database: Showing structure for LMDB00827 (2-Butyl-thiophene)

73818
  -OEChem-10111910573D

21 21  0     0  0  0  0  0  0999 V2000
   -1.8514   -1.3701    0.3034 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933    0.1220    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.6501   -0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090   -0.3029   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7569   -0.2103   -0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1588    0.4888    0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795    1.0421   -0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6384    1.0630    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0762   -0.1825    0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.0459    1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5832    1.2003   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7738   -1.7263   -0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7941   -0.4783   -1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456   -1.3717   -0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -0.1536   -1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0550    0.3389    1.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0711    1.5598    0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1632    0.1670    0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7382    1.9101   -0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2634    1.9464    0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0568   -0.4517    0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  2  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73818

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
8
10
7
4
11
5
3
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.08
19 0.15
20 0.15
21 0.15
3 0.18
5 -0.14
7 -0.15
8 -0.15
9 -0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 6 hydrophobe
5 1 5 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0001205A00000001

> <PUBCHEM_MMFF94_ENERGY>
3.0183

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18408887360326937153
12932764 1 17775558754470641334
13024252 1 14418131812261140655
14325111 11 18412545392652610702
14390081 3 18202000993075581404
190213 19 17530683204012446562
20645464 45 18272093777172837447
20871998 184 18342184422429575863
21119208 17 12031790262237466976
22485316 2 12612753531984273248
23402539 116 18410847777186102103
3248919 1 17822014224450656126
369184 2 18333449824679968303
6333449 129 18413668024121067591
75552 356 18260833721500271283

> <PUBCHEM_SHAPE_MULTIPOLES>
189.07
6.39
1.2
0.77
6.01
0.07
0
-0.84
-1.36
-0.79
-0.01
0.07
0.03
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
358.578

> <PUBCHEM_SHAPE_VOLUME>
117.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for LMDB00827 (2-Butyl-thiophene)

Structure for LMDB00827 (2-Butyl-thiophene)