ContaminantDB: Showing structure for CHEM042068: 5-hydroxy-coniferaldehyde

443703
  -OEChem-10012103493D

24 24  0     0  0  0  0  0  0999 V2000
    1.8311   -2.1366    0.4520 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5281    0.0167    0.0580 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682    2.5515   -0.2925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2643   -0.6593   -0.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5854    0.5860    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3262   -0.8834    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0554   -0.6921    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1777    0.2035    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2659    1.6728   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474    1.4815   -0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0260    0.7853    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9523   -0.1769   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0246   -2.9259   -0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3856    0.1767   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860   -1.5593    0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1428    2.6713   -0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3554    1.8066    0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7159   -1.2127   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702   -3.0982   -1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395   -3.8915   -0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -2.4392   -1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9548    0.8783   -0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9266    3.3527   -0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6216    1.2355    0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 11 12  2  3  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
443703

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 0.08
11 -0.18
12 -0.14
13 0.28
14 0.5
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.53
22 0.45
23 0.45
24 0.06
3 -0.53
4 -0.57
5 0.03
6 0.08
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 donor
1 3 donor
1 4 acceptor
6 5 6 7 8 9 10 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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_CONFORMER_ID>
0006C53700000001

> <PUBCHEM_MMFF94_ENERGY>
43.8632

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18410854382376434521
11471102 20 18408602595379170325
11806522 49 18409449154696856954
12346645 6 18411135857073420964
13380535 76 18262518207552410986
13836976 161 18335703891914561447
14251717 144 18410011044057106715
14252887 29 18340771455271451107
14415576 193 18261113010507758373
14576447 43 18271235119148543063
15442244 35 18124318212115141233
15477762 27 18411136905156340815
16945 1 18337684048264193528
17990270 104 18337671893184817066
18186145 218 17604147030905137241
19422 9 18272654511476885619
20201158 50 18333453136004847259
20559304 39 18342174449188038105
20645477 70 18408880733699035559
20671657 53 18193558865709950835
20708731 107 18410015416186036646
20871998 22 18196370312641899562
21501925 9 18337099073470441787
221490 88 18335710463631801179
2255824 54 18339081591709331756
23402655 69 18410006637874497821
23530152 11 18194968662970701574
23557571 272 17240476997318903053
2748010 2 17977376145231501380
3060560 45 18410016576117415780
3071541 37 18261117408601501804
33824 294 18408602591136872739
58051976 378 18411416228591858615
581208 293 18410289246305732617
7364860 26 18413389830372588560
81539 233 18261110832684701389
8272917 22 18412832361150955903
9709674 26 18407763629801007523

> <PUBCHEM_SHAPE_MULTIPOLES>
264.64
6.91
2.46
0.66
10.61
0.78
-0.01
1.33
-0.47
-2.93
-0.44
-0.09
0.12
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
550.847

> <PUBCHEM_SHAPE_VOLUME>
151.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM042068: 5-hydroxy-coniferaldehyde

Structure for CHEM042068: 5-hydroxy-coniferaldehyde