16061136
  -OEChem-05302104302D

 59 58  0     1  0  0  0  0  0999 V2000
   14.6613    3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    2.1550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7953    1.6550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.5273    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.8450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2594    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1288    1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9258    1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -0.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -1.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7963    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6488    0.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0473    0.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -3.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -3.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8154   -0.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6623   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4354    0.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  1 36  1  0  0  0  0
  2  7  1  0  0  0  0
  2 39  1  0  0  0  0
 13  3  1  6  0  0  0
  3 55  1  0  0  0  0
  4 26  1  0  0  0  0
  4 59  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  2  0  0  0  0
  9 32  1  0  0  0  0
 10 15  2  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 19  1  0  0  0  0
 13 38  1  0  0  0  0
 14 21  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 22  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  2  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 23  2  0  0  0  0
 19 47  1  0  0  0  0
 20 26  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 24  2  0  0  0  0
 22 53  1  0  0  0  0
 23 25  1  0  0  0  0
 23 54  1  0  0  0  0
 24 27  1  0  0  0  0
 24 56  1  0  0  0  0
 25 27  2  0  0  0  0
 25 57  1  0  0  0  0
 27 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16061136

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
555

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgJFBIAAQAAUAAEwAAJkAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4Z,7R,8E,10Z,12E,14E,17S,19Z)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(4Z,7R,8E,10Z,12E,14E,17S,19Z)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>Z</I>,7<I>R</I>,8<I>E</I>,10<I>Z</I>,12<I>E</I>,14<I>E</I>,17<I>S</I>,19<I>Z</I>)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid

> <PUBCHEM_IUPAC_NAME>
(4Z,7R,8E,10Z,12E,14E,17S,19Z)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4Z,7R,8E,10Z,12E,14E,17S,19Z)-7,16,17-tris(oxidanyl)docosa-4,8,10,12,14,19-hexaenoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4Z,7R,8E,10Z,12E,14E,17S,19Z)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H32O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-21,23-25H,2,13,15-16,18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t19-,20-,21?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IKFAUGXNBOBQDM-GIINMYNKSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
376.22497412

> <PUBCHEM_MOLECULAR_FORMULA>
C22H32O5

> <PUBCHEM_MOLECULAR_WEIGHT>
376.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCC(C(C=CC=CC=CC=CC(CC=CCCC(=O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C\C[C@@H](C(/C=C/C=C/C=C\C=C\[C@@H](C/C=C\CCC(=O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
98

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.22497412

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
6

> <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>
6  1  5
7  2  3
13  3  6

$$$$
