59263584
  -OEChem-05092404082D

 48 47  0     1  0  0  0  0  0999 V2000
    7.1962   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    1.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3923   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.4301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.4301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.4301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.4301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5683    2.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7214    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9483    1.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7214    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  1 32  1  0  0  0  0
  9  2  1  6  0  0  0
  2 33  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4 12  2  0  0  0  0
 17  5  1  1  0  0  0
  5 48  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  2  0  0  0  0
 11 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  2  0  0  0  0
 14 35  1  0  0  0  0
 15 18  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  2  0  0  0  0
 18 41  1  0  0  0  0
 19 22  2  0  0  0  0
 19 42  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59263584

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
409

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgJFBIAAQAAUAAEwAAJkAOI7CzAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (5S,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyhexadeca-7,9,11,13-tetraenoate

> <PUBCHEM_IUPAC_CAS_NAME>
(5S,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyhexadeca-7,9,11,13-tetraenoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (5<I>S</I>,6<I>R</I>,7<I>E</I>,9<I>E</I>,11<I>Z</I>,13<I>E</I>,15<I>R</I>)-5,6,15-trihydroxyhexadeca-7,9,11,13-tetraenoate

> <PUBCHEM_IUPAC_NAME>
methyl (5S,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyhexadeca-7,9,11,13-tetraenoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (5S,6R,7E,9E,11Z,13E,15R)-5,6,15-tris(oxidanyl)hexadeca-7,9,11,13-tetraenoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5S,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyhexadeca-7,9,11,13-tetraenoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H26O5/c1-14(18)10-7-5-3-4-6-8-11-15(19)16(20)12-9-13-17(21)22-2/h3-8,10-11,14-16,18-20H,9,12-13H2,1-2H3/b5-3-,6-4+,10-7+,11-8+/t14-,15-,16+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WQXQLTHRJRJKRW-OQUYOCSJSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
310.17802393

> <PUBCHEM_MOLECULAR_FORMULA>
C17H26O5

> <PUBCHEM_MOLECULAR_WEIGHT>
310.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](/C=C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)OC)O)O)O

> <PUBCHEM_CACTVS_TPSA>
87

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
310.17802393

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
6  1  5
9  2  6
17  5  5

$$$$