ContaminantDB: Showing structure for CHEM006374: MALTYL ISOBUTYRATE

3354132
  -OEChem-09042104313D

26 26  0     0  0  0  0  0  0999 V2000
   -0.6480    0.0000   -0.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6461    1.2140    0.3094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829   -0.2080    1.4314 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935   -2.3233   -0.5497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9534   -0.1561   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4983    1.2641   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8668   -1.0377    0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5449   -0.1288    0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733    0.0365   -0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3144    1.1842   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4196   -1.2469   -0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6844    2.5407   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -1.1715    0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3346    0.0328    0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9084   -0.5979   -1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5383    1.7398    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8598    1.8851   -1.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5074    1.2697   -0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4573   -2.0501    0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9798   -0.6397    1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8629   -1.1112    0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6613    2.9884    0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3398    2.5190   -0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670    3.1953   -0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4085   -2.0804    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3526    0.1991    0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  2  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  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
  6 18  1  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
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3354132

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
18
20
4
25
19
7
17
26
11
12
15
8
21
9
13
23
2
22
10
16
5
14
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.23
10 -0.06
11 0.54
12 0.14
13 -0.14
14 -0.07
2 -0.15
25 0.15
26 0.15
3 -0.57
4 -0.57
5 0.06
8 0.66
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 5 6 7 hydrophobe
6 2 9 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00332E1400000001

> <PUBCHEM_MMFF94_ENERGY>
27.9479

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18412543215030267110
10608611 8 18335697247996150405
10980938 120 18411981377436432756
11471102 22 18409173228970789298
12032990 46 18410859824163373638
124424 183 17968367974987051833
12932764 1 17917989516449748645
13296908 3 18410295778882431031
14144814 61 18412546500711916577
14251717 144 18412257359092196575
14993402 34 18342744043893495396
15219456 202 18408038507422718573
15501101 241 18260548934982475956
15775835 57 17917149523530318160
16945 1 18342746199487062396
18186145 218 18131077047207877415
200 152 18130496509975263551
20201158 50 18334856074065864171
20606313 2 18410289207350229629
20645477 70 18271238323104579263
20871998 22 18199191681201542358
21501502 16 18260837024572942565
2748010 2 18196637507369153556
3286 77 18187641453079752959
57812782 119 18187924014836053235
77492 1 17489863856089775983
81228 2 17902523583861527744
8809292 202 18187930517089504771

> <PUBCHEM_SHAPE_MULTIPOLES>
264.64
5.96
2.02
0.84
3.53
0.54
-0.12
-0.63
-0.61
-0.68
0.22
0.22
-0.08
0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
540.195

> <PUBCHEM_SHAPE_VOLUME>
153.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006374: MALTYL ISOBUTYRATE

Structure for CHEM006374: MALTYL ISOBUTYRATE