ContaminantDB: Showing structure for CHEM006062: 4-HYDROXY-4-(3-HYDROXY-1-BUTENYL)-3,5,5-TRIMETHYL-2-CYCLOHEXEN-1-ONE

5280462
  -OEChem-10091908213D

36 36  0     1  0  0  0  0  0999 V2000
   -0.2601    0.7658    1.8309 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737   -1.2148   -1.5765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3021    0.9874   -0.4627 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3147    1.2559    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235    0.2608    0.5783 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0035    0.6403   -1.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7931   -1.1453    0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3921    1.5709    1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7023    2.6184   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9821    0.1762   -0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5304   -0.7525   -0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540   -1.5953    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0971   -2.0564    1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2348   -0.0101    0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4308   -0.0929   -0.7867 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1746   -1.4085   -0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8523    1.2662   -1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3246    0.5785   -2.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9552    2.0911    1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8831    0.6694    1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1751    2.2211    0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815    3.2997   -0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291    2.5214   -1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113    3.1140    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8198    0.2134   -1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2433   -2.5986    0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6709    1.6346    1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1138   -1.6259    2.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5814   -3.0374    1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9426   -2.2285    1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4380   -0.0909    1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1499    0.0113   -1.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5391   -2.2669   -0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0597   -1.4388   -1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5357   -1.5168    0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8233    1.8161   -0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 27  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  1  0  0  0  0
  3 36  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 12 26  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280462

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
7
2
14
13
4
12
1
8
6
5
9
10
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
10 -0.29
11 0.49
12 -0.14
13 0.14
14 -0.29
15 0.42
2 -0.57
25 0.15
26 0.15
27 0.4
3 -0.68
31 0.15
36 0.4
5 0.56
6 0.06
7 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 3 donor
3 4 8 9 hydrophobe
6 4 5 6 7 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
005092CE00000003

> <PUBCHEM_MMFF94_ENERGY>
35.8716

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18272094846577548343
11086676 242 12823301182229339142
11471102 22 11815894522435791894
11961588 58 16951980667785543910
12423570 1 15262058637713614632
12716301 132 17532380948686729706
12932764 1 18187355503184748941
13705890 14 18341896319964288967
15210252 30 17168429259624901661
15775835 57 12685102496287024991
15852999 172 18124595538132111232
16945 1 18411991281499135624
18186145 218 18409448085793189271
20511035 2 17617364521880765056
20645477 70 18131060559292756295
20671657 53 17988936530502280326
20820808 20 17604158042599975510
21452121 99 17097493343508918955
21524375 3 17903059372278342745
21947302 44 18263362654110379452
22112679 90 17979920406279222058
22182313 1 17975440180317439590
23382010 3 17968111844728640094
23402539 116 18335423405382007838
23493267 7 15936990590206105088
23526113 38 18262250979377749558
25 1 17822300041496826203
2748010 2 18047779236394500266
276578 36 11963399535130405116
3060560 45 18041266760029536335
3323516 105 18335427910618117111
54040823 5 16701459120771017013
58051976 378 18120640590633352687
7364860 26 17988637544780574576
7832392 63 18337668612437010085

> <PUBCHEM_SHAPE_MULTIPOLES>
311.66
5.86
2.2
1.46
7.49
0.25
-0.24
-0.57
2.73
-0.9
-0.38
-0.81
-0.34
0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
630.986

> <PUBCHEM_SHAPE_VOLUME>
181.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006062: 4-HYDROXY-4-(3-HYDROXY-1-BUTENYL)-3,5,5-TRIMETHYL-2-CYCLOHEXEN-1-ONE

Structure for CHEM006062: 4-HYDROXY-4-(3-HYDROXY-1-BUTENYL)-3,5,5-TRIMETHYL-2-CYCLOHEXEN-1-ONE