16126783
  -OEChem-05302104302D

 59 58  0     1  0  0  0  0  0999 V2000
    6.3301   -3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.8450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1244    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3364    0.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7349    1.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5874    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8554   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0324    2.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4124    3.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  1 37  1  0  0  0  0
  8  2  1  6  0  0  0
  2 38  1  0  0  0  0
 15  3  1  6  0  0  0
  3 53  1  0  0  0  0
  4 21  1  0  0  0  0
  4 59  1  0  0  0  0
  5 21  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  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  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 14  2  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 21  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 19  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 20  2  0  0  0  0
 17 45  1  0  0  0  0
 18 23  2  0  0  0  0
 18 46  1  0  0  0  0
 19 24  2  0  0  0  0
 19 47  1  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 22 25  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 26  1  0  0  0  0
 23 51  1  0  0  0  0
 24 27  1  0  0  0  0
 24 52  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 27  2  0  0  0  0
 26 57  1  0  0  0  0
 27 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16126783

> <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,7S,8R,9E,11E,13Z,15E,17R,19Z)-7,8,17-trihydroxydocosa-4,9,11,13,15,19-hexaenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(4Z,7S,8R,9E,11E,13Z,15E,17R,19Z)-7,8,17-trihydroxydocosa-4,9,11,13,15,19-hexaenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>Z</I>,7<I>S</I>,8<I>R</I>,9<I>E</I>,11<I>E</I>,13<I>Z</I>,15<I>E</I>,17<I>R</I>,19<I>Z</I>)-7,8,17-trihydroxydocosa-4,9,11,13,15,19-hexaenoic acid

> <PUBCHEM_IUPAC_NAME>
(4Z,7S,8R,9E,11E,13Z,15E,17R,19Z)-7,8,17-trihydroxydocosa-4,9,11,13,15,19-hexaenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4Z,7S,8R,9E,11E,13Z,15E,17R,19Z)-7,8,17-tris(oxidanyl)docosa-4,9,11,13,15,19-hexaenoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4Z,7S,8R,9E,11E,13Z,15E,17R,19Z)-7,8,17-trihydroxydocosa-4,9,11,13,15,19-hexaenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H32O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,19-21,23-25H,2,13-14,17-18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20-,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OIWTWACQMDFHJG-BJEBZIPWSA-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=CC=CC=CC=CC(C(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@H]([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>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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
8  2  6
15  3  6

$$$$
