138319313
  -OEChem-05302104342D

 96 96  0     1  0  0  0  0  0999 V2000
    7.1962    1.3770    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    5.8770    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.8770    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    1.3770    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1962    1.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    6.3770    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0981    6.7430    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0981    5.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3770    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3660    4.7430    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3660    3.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.3770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981    3.8770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301    2.8770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301    3.8770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981    2.8770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641    2.3770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0622   -0.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.1230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1962   -1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -4.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -5.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -6.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -5.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -2.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -6.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -3.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -4.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -5.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -4.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.4970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -0.2307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    0.4596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -1.0404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -1.7307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -2.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -3.2307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -2.5404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836   -4.0154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822   -4.7056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708   -4.7307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723   -4.0404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1369   -0.2307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7383    0.4596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9157   -1.0154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3142   -1.7056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0497    0.4846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4482   -0.2056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938   -2.0980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908   -2.0980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233   -5.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2803    1.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.9970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0403    1.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -6.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908   -5.1481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938   -5.1481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -1.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5138   -2.5154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9123   -3.2056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -6.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -2.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9123   -4.0404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5138   -4.7307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -5.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -4.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  2  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  2  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  2  0  0  0  0
 24  4  1  6  0  0  0
 22  5  1  6  0  0  0
 23  6  1  1  0  0  0
 25  7  1  1  0  0  0
  7 57  1  0  0  0  0
 26  8  1  6  0  0  0
  8 58  1  0  0  0  0
 27  9  1  6  0  0  0
  9 59  1  0  0  0  0
 10 28  1  0  0  0  0
 29 19  1  6  0  0  0
 19 31  1  0  0  0  0
 20 30  1  0  0  0  0
 20 65  1  0  0  0  0
 21 31  2  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 51  1  0  0  0  0
 23 26  1  0  0  0  0
 23 52  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 27  1  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 29  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 30  1  0  0  0  0
 29 62  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 33 34  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
 34 39  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 36 38  1  0  0  0  0
 36 74  1  0  0  0  0
 36 75  1  0  0  0  0
 37 40  1  0  0  0  0
 37 76  1  0  0  0  0
 37 77  1  0  0  0  0
 38 41  1  0  0  0  0
 38 78  1  0  0  0  0
 38 79  1  0  0  0  0
 39 42  2  0  0  0  0
 39 80  1  0  0  0  0
 40 81  1  0  0  0  0
 40 82  1  0  0  0  0
 40 83  1  0  0  0  0
 41 44  2  0  0  0  0
 41 84  1  0  0  0  0
 42 43  1  0  0  0  0
 42 85  1  0  0  0  0
 43 46  1  0  0  0  0
 43 86  1  0  0  0  0
 43 87  1  0  0  0  0
 44 45  1  0  0  0  0
 44 88  1  0  0  0  0
 45 47  1  0  0  0  0
 45 89  1  0  0  0  0
 45 90  1  0  0  0  0
 46 49  2  0  0  0  0
 46 91  1  0  0  0  0
 47 50  2  0  0  0  0
 47 92  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 93  1  0  0  0  0
 48 94  1  0  0  0  0
 49 95  1  0  0  0  0
 50 96  1  0  0  0  0
M  CHG  5  11  -1  13  -1  14  -1  16  -1  17  -1
M  END
> <PUBCHEM_COMPOUND_CID>
138319313

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1210

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
18

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
24

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PgMAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACCAACBSggAICCAAABxCIQCDSCIAAAAAgAAAICAEAAAgBEBIAAQACQAAFgAALAAPIYAQAAAAAAAAAAAACAAAQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1R,2S,3R,4R,5S,6R)-2,3,5-trihydroxy-4-[[(2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-propoxy]-oxido-phosphoryl]oxy-6-phosphonatooxy-cyclohexyl] phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(1R,2S,3R,4R,5S,6R)-2,3,5-trihydroxy-4-[[(2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-1-oxoeicosa-5,8,11,14-tetraenoxy]propoxy]-oxidophosphoryl]oxy-6-phosphonatooxycyclohexyl] phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>R</I>,2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>)-2,3,5-trihydroxy-4-[[(2<I>R</I>)-3-hydroxy-2-[(5<I>Z</I>,8<I>Z</I>,11<I>Z</I>,14<I>Z</I>)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-oxidophosphoryl]oxy-6-phosphonatooxycyclohexyl] phosphate

> <PUBCHEM_IUPAC_NAME>
[(1R,2S,3R,4R,5S,6R)-2,3,5-trihydroxy-4-[[(2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-oxidophosphoryl]oxy-6-phosphonatooxycyclohexyl] phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1R,2S,3R,4R,5S,6R)-3-[[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-oxidanyl-propoxy]-oxidanidyl-phosphoryl]oxy-2,4,5-tris(oxidanyl)-6-phosphonatooxy-cyclohexyl] phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(1R,2S,3R,4R,5S,6R)-3-[[(2R)-2-[(5Z,8Z,11Z,14Z)-eicosa-5,8,11,14-tetraenoyl]oxy-3-hydroxy-propoxy]-oxido-phosphoryl]oxy-2,4,5-trihydroxy-6-phosphato-cyclohexyl] phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H51O18P3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)44-22(20-30)21-43-50(41,42)47-27-24(32)25(33)28(45-48(35,36)37)29(26(27)34)46-49(38,39)40/h6-7,9-10,12-13,15-16,22,24-30,32-34H,2-5,8,11,14,17-21H2,1H3,(H,41,42)(H2,35,36,37)(H2,38,39,40)/p-5/b7-6-,10-9-,13-12-,16-15-/t22-,24-,25+,26+,27-,28-,29-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GLUKSHUXVWQCSZ-XGEBHBQISA-I

> <PUBCHEM_XLOGP3_AA>
-1.1

> <PUBCHEM_EXACT_MASS>
775.18970061

> <PUBCHEM_MOLECULAR_FORMULA>
C29H46O18P3-5

> <PUBCHEM_MOLECULAR_WEIGHT>
775.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)COP(=O)([O-])OC1C(C(C(C(C1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CO)COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])O)O

> <PUBCHEM_CACTVS_TPSA>
311

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
775.18970061

> <PUBCHEM_TOTAL_CHARGE>
-5

> <PUBCHEM_HEAVY_ATOM_COUNT>
50

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
29  19  6
24  4  6
22  5  6
23  6  5
25  7  5
26  8  6
27  9  6

$$$$
