168114
  -OEChem-11242522182D

 53 53  0     1  0  0  0  0  0999 V2000
    8.5991   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4651   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097   -2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112   -1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885   -2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871   -3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757   -3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6772   -2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546   -4.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531   -5.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9417   -5.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5432   -4.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1361   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7112   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9512   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    5.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    6.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 43  1  0  0  0  0
  2 12  2  0  0  0  0
  3 20  1  0  0  0  0
  3 23  1  0  0  0  0
  4 22  1  0  0  0  0
  4 50  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 47  1  0  0  0  0
 19 21  2  0  0  0  0
 19 48  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
168114

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
318

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyBoAABgCIAqBSAAACCAAgIAAIiAEGiIgNNjaGMRqAcCMk4BELuAeIyPCOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5S)-5-hydroxy-1-(4-hydroxy-3-methoxy-phenyl)dodecan-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-dodecanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>S</I>)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one

> <PUBCHEM_IUPAC_NAME>
(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5S)-1-(3-methoxy-4-oxidanyl-phenyl)-5-oxidanyl-dodecan-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5S)-5-hydroxy-1-(4-hydroxy-3-methoxy-phenyl)dodecan-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H30O4/c1-3-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-18(22)19(13-15)23-2/h10,12-13,16,20,22H,3-9,11,14H2,1-2H3/t16-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BCIWKKMTBRYQJU-INIZCTEOSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
322.21440943

> <PUBCHEM_MOLECULAR_FORMULA>
C19H30O4

> <PUBCHEM_MOLECULAR_WEIGHT>
322.4

> <PUBCHEM_SMILES>
CCCCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)O

> <PUBCHEM_CONNECTIVITY_SMILES>
CCCCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
322.21440943

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  5
17  18  8
17  19  8
18  20  8
19  21  8
20  22  8
21  22  8

$$$$
