ContaminantDB: Showing structure for CHEM007744: 3,5,5-TRIMETHYLHEXANAL

21574
  -OEChem-09042104003D

28 27  0     1  0  0  0  0  0999 V2000
   -3.2503    1.3508    0.3289 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302    0.4121    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106    0.3245    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5851   -0.8533   -0.2896 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5007   -0.3213    1.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438   -0.2889   -1.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2380    1.8587   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753   -0.7660    0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0472   -2.2047    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654    0.4880   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0576    0.3457    1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2495    1.2503   -0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5238   -0.8135   -1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416   -1.3775    1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815   -0.2746    0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3168    0.1455    2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636   -1.3725   -1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201    0.1091   -2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0833   -0.0845   -1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3186    1.9009   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0316    2.3875    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7461    2.4108   -0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6276   -1.6124   -0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948   -0.8146    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0345   -2.2423    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082   -3.0123   -0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427   -2.4748   -0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8113    0.5946   -1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  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  7  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  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21574

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
10 0.45
28 0.06
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000544600000001

> <PUBCHEM_MMFF94_ENERGY>
27.8291

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.519

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18342175626019724036
12932764 1 17821727243088241781
13839132 238 18267591375820224252
14325111 11 18410291440996935121
14390081 3 18341892983196764349
15775835 57 18186802491094930685
18511873 20 18339069424378069330
19973954 147 18268152126724139405
20653085 51 18272101495397743481
21028194 46 18186517700767172031
21040471 1 18409729603250425238
230 275 18272083855819378777
305870 269 18336538322540490155
3248919 1 18202278126046058245
5084963 1 18059584602067602499

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
4.55
1.8
0.97
2.21
0.26
-0.12
-2.05
0.18
0.1
0.12
-0.61
0.11
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
366.623

> <PUBCHEM_SHAPE_VOLUME>
128.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007744: 3,5,5-TRIMETHYLHEXANAL

Structure for CHEM007744: 3,5,5-TRIMETHYLHEXANAL