60053064
  -OEChem-05112409222D

 61 60  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
    8.0622    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.3450    0.0000 O   0  0  0  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
    5.4641   -1.6550    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
    6.3301   -2.1550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8660   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.6550    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
    9.7942   -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
    2.0000   -1.6550    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
   11.5263   -2.1550    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
   12.3923   -0.6550    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
   12.3923    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -2.6300    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
    4.1306   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.1800    0.0000 H   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
    2.4675   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -2.6300    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
    2.3100   -1.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617   -1.1800    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
   11.5263   -2.7750    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
   12.1803   -0.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7817   -0.7627    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
   11.7817    1.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1803    0.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    3.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    3.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  1 46  1  0  0  0  0
  2 25  1  0  0  0  0
  2 61  1  0  0  0  0
  3 25  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  8 13  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 12  2  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 14  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
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 15 16  2  0  0  0  0
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 16 17  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
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 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 23  2  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 25  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60053064

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
419

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAFBIAAQAAUAAEgAAIEAOAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4Z,7Z,10Z,15E,17R)-17-hydroxydocosa-4,7,10,15-tetraenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(4Z,7Z,10Z,15E,17R)-17-hydroxydocosa-4,7,10,15-tetraenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>Z</I>,7<I>Z</I>,10<I>Z</I>,15<I>E</I>,17<I>R</I>)-17-hydroxydocosa-4,7,10,15-tetraenoic acid

> <PUBCHEM_IUPAC_NAME>
(4Z,7Z,10Z,15E,17R)-17-hydroxydocosa-4,7,10,15-tetraenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4Z,7Z,10Z,15E,17R)-17-oxidanyldocosa-4,7,10,15-tetraenoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4Z,7Z,10Z,15E,17R)-17-hydroxydocosa-4,7,10,15-tetraenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H36O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h5-8,12,14,16,19,21,23H,2-4,9-11,13,15,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,14-12-,19-16+/t21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FYCITTHUNGFLBC-OYZTUOATSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
348.26644501

> <PUBCHEM_MOLECULAR_FORMULA>
C22H36O3

> <PUBCHEM_MOLECULAR_WEIGHT>
348.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(C=CCCCC=CCC=CCC=CCCC(=O)O)O

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

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.26644501

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <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>
7  1  6

$$$$