Mrv1652309122118012D          

 58 58  0  0  1  0            999 V2000
    8.7328   -6.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6492   -5.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8966   -4.9019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2276   -5.3847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8130   -4.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0604   -3.7432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9768   -2.9225    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.1560   -3.0061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7975   -2.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8931   -2.1017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5621   -1.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4785   -0.7982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7259   -0.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569   -0.9430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3043   -0.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207    0.2157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6353   -1.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827   -0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4611   -0.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922   -1.3775    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
    0.3706   -1.5224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3680   -2.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0338   -2.8344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4175   -2.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9003   -1.9308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7253   -1.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132   -1.2649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6657   -0.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117    0.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641    0.9173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1899    1.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1705    1.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245    0.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5309    0.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0849    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8913    0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1475   -0.3154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9001   -0.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9837   -1.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5691   -0.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3217   -0.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9906   -0.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7432   -0.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4122    0.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1648   -0.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2484   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5795   -1.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6631   -2.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4157   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4993   -3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2519   -3.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9209   -3.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6735   -3.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3425   -3.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0951   -3.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7641   -3.0673    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
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 18 19  1  0  0  0  0
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 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  6  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  1  0  0  0
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 51 52  1  0  0  0  0
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 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>
HMDB0269272

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=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/h9-10,12-13,29-30,36-40,42,45-47,49H,3-8,11,14-28,31-35H2,1-2H3,(H,52,53)/b10-9-,13-12-,30-29+/t36-,37-,38+,39+,40+,42+/m0/s1

> <INCHI_KEY>
FOITYMFARZYISL-POJRXBQRSA-N

> <FORMULA>
C44H77O13P

> <MOLECULAR_WEIGHT>
845.061

> <EXACT_MASS>
844.510179537

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
97.28487699783997

> <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,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
8.432954552

> <ALOGPS_LOGS>
-6.19

> <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>
5.44e-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,12Z)-octadeca-9,12-dienoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0269272

> <GENERIC_NAME>
PG(PGE1/18:2(9Z,12Z))

$$$$