Mrv1652309122117522D          

 58 58  0  0  1  0            999 V2000
    5.3927    5.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2981    4.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9605    4.2056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7176    4.5334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8659    3.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5283    2.8943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4337    2.0747    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.2533    1.9801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6141    2.1694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3391    1.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5820    0.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4874    0.1078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7303   -0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    0.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3108   -0.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2161   -0.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6483    0.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913    0.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288    0.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718    0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3771   -0.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9449   -1.8591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5523   -2.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3610   -2.2541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091   -3.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895   -3.0730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1688   -3.6804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2263   -2.2643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5239   -1.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6018   -1.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3520   -0.7564    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0243   -1.2345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298    0.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1800    0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2578    1.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0080    1.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0858    2.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1498   -0.3839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9069   -0.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0015    0.7635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5693   -0.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3264   -0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9888   -0.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7459   -0.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4083   -0.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1654   -0.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8278   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5849   -0.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2473   -1.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1527   -2.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8151   -2.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5722   -2.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6669   -1.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4239   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5186   -0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2756    0.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3703    0.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 12 39  1  6  0  0  0
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 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
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 47 48  1  0  0  0  0
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 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
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 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0269168

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC\C=C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCC[C@@H]1[C@@H](\C=C\[C@@H](O)CCCCC)[C@H](O)CC1=O)COP(O)(=O)OC[C@@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C44H77O13P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-24-28-44(51)57-38(35-56-58(52,53)55-33-37(47)32-45)34-54-43(50)27-23-20-19-22-26-39-40(42(49)31-41(39)48)30-29-36(46)25-21-6-4-2/h10-13,29-30,36-40,42,45-47,49H,3-9,14-28,31-35H2,1-2H3,(H,52,53)/b11-10-,13-12-,30-29+/t36-,37-,38+,39+,40+,42+/m0/s1

> <INCHI_KEY>
CZARSKGVDHMKQI-BOWRNDOISA-N

> <FORMULA>
C44H77O13P

> <MOLECULAR_WEIGHT>
845.061

> <EXACT_MASS>
844.510179537

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
98.22856159094539

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-3-({7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoyl}oxy)-2-[(9Z,11Z)-octadeca-9,11-dienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
5.75

> <JCHEM_LOGP>
8.432954552

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.603276287995804

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.890905792764722

> <JCHEM_PKA_STRONGEST_BASIC>
-1.626448014949688

> <JCHEM_POLAR_SURFACE_AREA>
206.34999999999997

> <JCHEM_REFRACTIVITY>
227.97900000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.21e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy((2R)-3-({7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoyl}oxy)-2-[(9Z,11Z)-octadeca-9,11-dienoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0269168

> <GENERIC_NAME>
PG(PGE1/18:2(9Z,11Z))

$$$$