Bovine Metabolome Database: Showing structure for BMDB0096106 (2-Ethyl-4-methyl-1-pentanol)

7821
  -OEChem-09042101013D

27 26  0     1  0  0  0  0  0999 V2000
    2.9419    0.8535   -0.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5791    0.3905   -0.1128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5550    0.5482    0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894    0.3427    0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6771   -1.0192   -0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9012    0.8400    0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3333    1.2974   -0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1635   -1.1055   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9418   -2.1476    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946    1.0813   -0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830   -0.1159    1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5057    1.5667    1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6788    0.5292    1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.2472   -1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5324   -1.0124   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150    1.8522    0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1992    0.1754    1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1588    2.3368   -0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3910    1.2009   -1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7476    1.0957   -1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2321   -1.3454    0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657   -1.8403    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840   -1.2640   -1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8318   -3.1139   -0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711   -2.0963    0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2863   -2.1441    1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6795    1.4699   -1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7821

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
8
7
2
3
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
27 0.4
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 9 hydrophobe
3 4 7 8 hydrophobe
4 2 3 4 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00001E8D00000001

> <PUBCHEM_MMFF94_ENERGY>
21.3622

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.704

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18341327868337369181
13839132 238 17677608666299338717
14325111 11 18412265073090804320
15310529 11 18410008802305594453
18185500 45 17835529215041721291
21028194 46 18340490074994880836
21040471 1 18341048631149123226
23235685 24 18272092720568756153
23552423 10 18337954472152985907
23552449 11 18120086187084653795
24536 1 17488465170099246027
29004967 10 18409456872948299369
5084963 1 18199474431419373936
528862 383 18261381205730355090

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
3.57
1.79
0.9
0.07
0.9
-0.02
-1.13
0.47
0.35
0.04
-0.08
-0.1
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
321.03

> <PUBCHEM_SHAPE_VOLUME>
117

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0096106 (2-Ethyl-4-methyl-1-pentanol)

Structure for BMDB0096106 (2-Ethyl-4-methyl-1-pentanol)