53231601
  -OEChem-04242416312D

 76 75  0     1  0  0  0  0  0999 V2000
    8.0622   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7942   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6636    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2617   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9316   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    3.0600    0.0000 H   2  0  0  0  0  0  0  0  0  0  0  0
    6.6401    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -2.3700    0.0000 H   2  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.8700    0.0000 H   2  0  0  0  0  0  0  0  0  0  0  0
   11.1278    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -1.5600    0.0000 H   2  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0463    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6477   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    3.8700    0.0000 H   2  0  0  0  0  0  0  0  0  0  0  0
   12.6477    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0463    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -0.0600    0.0000 H   2  0  0  0  0  0  0  0  0  0  0  0
   13.7953    3.0600    0.0000 H   2  0  0  0  0  0  0  0  0  0  0  0
   14.6613    1.5600    0.0000 H   2  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  1 17  1  0  0  0  0
  2 14  1  0  0  0  0
  2 25  1  0  0  0  0
  3 18  1  0  0  0  0
  3 73  1  0  0  0  0
  4 17  2  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 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  9  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 16  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 15  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 11 43  1  0  0  0  0
 12 17  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 19  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 16 20  2  0  0  0  0
 16 50  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 22  2  0  0  0  0
 19 56  1  0  0  0  0
 20 21  1  0  0  0  0
 20 57  1  0  0  0  0
 21 27  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 24  1  0  0  0  0
 22 60  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 29  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 26 32  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 30  2  0  0  0  0
 27 67  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 31  2  0  0  0  0
 29 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 72  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
M  ISO  8  50   3  56   3  57   3  60   3  67   3  70   3  71   3  72   3
M  END
> <PUBCHEM_COMPOUND_CID>
53231601

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
575

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
22

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgBEBIAAQACQAAFgAALAAOIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1R)-1-(butanoyloxymethyl)-2-hydroxy-ethyl] (5Z,8Z,11Z,14Z)-5,6,8,9,11,12,14,15-octatritioicosa-5,8,11,14-tetraenoate

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,8Z,11Z,14Z)-5,6,8,9,11,12,14,15-octatritioeicosa-5,8,11,14-tetraenoic acid [(2R)-1-hydroxy-3-(1-oxobutoxy)propan-2-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>)-1-butanoyloxy-3-hydroxypropan-2-yl] (5<I>Z</I>,8<I>Z</I>,11<I>Z</I>,14<I>Z</I>)-5,6,8,9,11,12,14,15-octatritioicosa-5,8,11,14-tetraenoate

> <PUBCHEM_IUPAC_NAME>
[(2R)-1-butanoyloxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z)-5,6,8,9,11,12,14,15-octatritioicosa-5,8,11,14-tetraenoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R)-1-butanoyloxy-3-oxidanyl-propan-2-yl] (5Z,8Z,11Z,14Z)-5,6,8,9,11,12,14,15-octatritioicosa-5,8,11,14-tetraenoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,8Z,11Z,14Z)-5,6,8,9,11,12,14,15-octatritioeicosa-5,8,11,14-tetraenoic acid [(1R)-1-(butyryloxymethyl)-2-hydroxy-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H44O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27(30)32-25(23-28)24-31-26(29)21-4-2/h8-9,11-12,14-15,17-18,25,28H,3-7,10,13,16,19-24H2,1-2H3/b9-8-,12-11-,15-14-,18-17-/t25-/m1/s1/i8T,9T,11T,12T,14T,15T,17T,18T

> <PUBCHEM_IUPAC_INCHIKEY>
ZNJJMSAICQHWIR-AZDMKTDMSA-N

> <PUBCHEM_XLOGP3_AA>
6.7

> <PUBCHEM_EXACT_MASS>
464.38466850

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O5

> <PUBCHEM_MOLECULAR_WEIGHT>
464.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)COC(=O)CCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
[3H]/C(=C(\[3H])/C/C(=C(/[3H])\C/C(=C(/[3H])\C/C(=C(/[3H])\CCCC(=O)O[C@H](CO)COC(=O)CCC)/[3H])/[3H])/[3H])/CCCCC

> <PUBCHEM_CACTVS_TPSA>
72.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
464.38466850

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
8

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  1  6

$$$$