11383057
  -OEChem-04262405092D

 62 61  0     1  0  0  0  0  0999 V2000
    6.3301    4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -3.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.5950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7942    3.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.4050    0.0000 C   0  0  0  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
   13.2583    1.0950    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
   11.5263   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    3.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    3.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    3.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    3.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7817    1.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1803    1.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1803    0.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7817   -0.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6044   -1.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0029   -1.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3142   -1.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9157   -2.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0403   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2803   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  1 46  1  0  0  0  0
 10  2  1  1  0  0  0
  2 47  1  0  0  0  0
 11  3  1  6  0  0  0
  3 48  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  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 13  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 34  1  0  0  0  0
 11 15  1  0  0  0  0
 11 35  1  0  0  0  0
 12 16  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  2  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  2  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 18 49  1  0  0  0  0
 19 22  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 24  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 23  2  0  0  0  0
 22 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 25  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11383057

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
428

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgBFBIAAQAAUAAEwAAJEAOIwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (5Z,8Z,11R,12S,13E,15S)-11,12,15-trihydroxyicosa-5,8,13-trienoate

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,8Z,11R,12S,13E,15S)-11,12,15-trihydroxyeicosa-5,8,13-trienoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (5<I>Z</I>,8<I>Z</I>,11<I>R</I>,12<I>S</I>,13<I>E</I>,15<I>S</I>)-11,12,15-trihydroxyicosa-5,8,13-trienoate

> <PUBCHEM_IUPAC_NAME>
methyl (5Z,8Z,11R,12S,13E,15S)-11,12,15-trihydroxyicosa-5,8,13-trienoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (5Z,8Z,11R,12S,13E,15S)-11,12,15-tris(oxidanyl)icosa-5,8,13-trienoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,8Z,11R,12S,13E,15S)-11,12,15-trihydroxyeicosa-5,8,13-trienoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H36O5/c1-3-4-10-13-18(22)16-17-20(24)19(23)14-11-8-6-5-7-9-12-15-21(25)26-2/h5,7-8,11,16-20,22-24H,3-4,6,9-10,12-15H2,1-2H3/b7-5-,11-8-,17-16+/t18-,19+,20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XOFBOJIXWPJMSQ-HEYULCHCSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
368.25627424

> <PUBCHEM_MOLECULAR_FORMULA>
C21H36O5

> <PUBCHEM_MOLECULAR_WEIGHT>
368.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(C=CC(C(CC=CCC=CCCCC(=O)OC)O)O)O

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

> <PUBCHEM_CACTVS_TPSA>
87

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.25627424

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <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>
8  1  6
10  2  5
11  3  6

$$$$