73755068
  -OEChem-05302104322D

 90 90  0     1  0  0  0  0  0999 V2000
    5.1350   -2.6550    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -6.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -7.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350   -1.7890    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6350   -3.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.6550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -4.6550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -5.6550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -5.6550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -6.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.6550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    6.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    6.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    6.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    6.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    6.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -6.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -6.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -6.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -7.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -0.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -1.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    2.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    1.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112    1.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097    2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871    3.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885    3.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    2.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    1.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    1.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    0.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    0.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    3.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    3.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    3.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    0.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130   -0.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    5.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885    5.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871    4.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    4.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    5.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    6.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    6.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    7.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    7.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 49  1  0  0  0  0
  4 16  1  0  0  0  0
  4 50  1  0  0  0  0
  5 17  1  0  0  0  0
  5 51  1  0  0  0  0
  6 18  1  0  0  0  0
  6 52  1  0  0  0  0
  7 19  1  0  0  0  0
  7 53  1  0  0  0  0
  8 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 23  1  0  0  0  0
 12 22  1  0  0  0  0
 12 61  1  0  0  0  0
 13 23  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 22  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 26  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 31  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 30  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 32  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 30 33  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 31 34  2  0  0  0  0
 31 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 33 35  2  0  0  0  0
 33 78  1  0  0  0  0
 34 36  1  0  0  0  0
 34 79  1  0  0  0  0
 35 37  1  0  0  0  0
 35 80  1  0  0  0  0
 36 38  1  0  0  0  0
 36 81  1  0  0  0  0
 36 82  1  0  0  0  0
 37 39  1  0  0  0  0
 37 83  1  0  0  0  0
 37 84  1  0  0  0  0
 38 42  2  0  0  0  0
 38 86  1  0  0  0  0
 39 41  2  0  0  0  0
 39 85  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 87  1  0  0  0  0
 40 88  1  0  0  0  0
 41 89  1  0  0  0  0
 42 90  1  0  0  0  0
M  CHG  1   9  -1
M  END
> <PUBCHEM_COMPOUND_CID>
73755068

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
881

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
22

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAIAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACCAACBSggAICCAAABxCIQCDSCIAAAAAgAAAICAEAAAgBEBIAAQACQAAFgAALAAPIYAQAAAAAAAAAAAACAAAQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-propyl] (2,3,4,5,6-pentahydroxycyclohexyl) phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[3-hydroxy-2-[(5Z,8Z,11Z,14Z)-1-oxoeicosa-5,8,11,14-tetraenoxy]propyl] (2,3,4,5,6-pentahydroxycyclohexyl) phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[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]oxypropyl] (2,3,4,5,6-pentahydroxycyclohexyl) phosphate

> <PUBCHEM_IUPAC_NAME>
[3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (2,3,4,5,6-pentahydroxycyclohexyl) phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-oxidanyl-propyl] [2,3,4,5,6-pentakis(oxidanyl)cyclohexyl] phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-[(5Z,8Z,11Z,14Z)-eicosa-5,8,11,14-tetraenoyl]oxy-3-hydroxy-propyl] (2,3,4,5,6-pentahydroxycyclohexyl) phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)40-22(20-30)21-39-42(37,38)41-29-27(35)25(33)24(32)26(34)28(29)36/h6-7,9-10,12-13,15-16,22,24-30,32-36H,2-5,8,11,14,17-21H2,1H3,(H,37,38)/p-1/b7-6-,10-9-,13-12-,16-15-

> <PUBCHEM_IUPAC_INCHIKEY>
OKEQUIXTUXJQNT-DOFZRALJSA-M

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
619.28833896

> <PUBCHEM_MOLECULAR_FORMULA>
C29H48O12P-

> <PUBCHEM_MOLECULAR_WEIGHT>
619.7

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO)COP(=O)([O-])OC1C(C(C(C(C1O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
206

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
619.28833896

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
21  22  3
15  3  3
16  4  3
17  5  3
18  6  3

$$$$
