71519431
  -OEChem-05302104322D

 62 61  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  1  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
    2.8660    0.8450    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
   13.2583   -0.1550    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
   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
   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
   16.7224    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3450    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
    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
    7.7331   -0.3450    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
    9.7942   -2.7750    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
   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
   12.9292   -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
   11.5263   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    2.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  1 38  1  0  0  0  0
  8  2  1  6  0  0  0
  2 41  1  0  0  0  0
 15  3  1  1  0  0  0
  3 54  1  0  0  0  0
  4 18  1  0  0  0  0
  4 28  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  2  0  0  0  0
  9 33  1  0  0  0  0
 10 14  2  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 18  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 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 21  2  0  0  0  0
 17 46  1  0  0  0  0
 19 24  2  0  0  0  0
 19 47  1  0  0  0  0
 20 23  2  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
 22 27  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 25  1  0  0  0  0
 23 52  1  0  0  0  0
 24 26  1  0  0  0  0
 24 53  1  0  0  0  0
 25 26  2  0  0  0  0
 25 55  1  0  0  0  0
 26 59  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71519431

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
570

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgJFBIAAQAAUAAEwAAJkAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (4Z,7S,8R,9E,11E,13Z,15E,17S,19Z)-7,8,17-trihydroxydocosa-4,9,11,13,15,19-hexaenoate

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (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>S</I>,19<I>Z</I>)-7,8,17-trihydroxydocosa-4,9,11,13,15,19-hexaenoate

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H34O5/c1-3-4-10-15-20(24)16-11-7-5-6-8-12-17-21(25)22(26)18-13-9-14-19-23(27)28-2/h4-13,16-17,20-22,24-26H,3,14-15,18-19H2,1-2H3/b7-5-,8-6+,10-4-,13-9-,16-11+,17-12+/t20-,21+,22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WUKVAFWBFGABJN-ZXQGQRHTSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
390.24062418

> <PUBCHEM_MOLECULAR_FORMULA>
C23H34O5

> <PUBCHEM_MOLECULAR_WEIGHT>
390.5

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

> <PUBCHEM_CACTVS_TPSA>
87

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.24062418

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  5

$$$$
