PG(a-17:0/20:4(5Z,8Z,11Z,13E)+=O(15))
  Mrv1652309122120302D          

 57 56  0  0  1  0            999 V2000
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    3.2885    1.2234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3114    1.8990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.3673    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0815    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7956    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5097    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5097   -0.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2239    0.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5095   -1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2236   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3660   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1910   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9051   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6192   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4442   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1583   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8724   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.4115   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1256   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8397   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 18  1  0  0  0  0
  2 15  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
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  8  7  1  0  0  0  0
  8 12  1  0  0  0  0
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  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 13  1  1  0  0  0  0
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 55 56  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0270786

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C=C/C(=O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H75O11P/c1-4-6-24-30-39(45)31-26-21-17-13-8-7-9-15-19-23-28-33-43(48)54-41(37-53-55(49,50)52-35-40(46)34-44)36-51-42(47)32-27-22-18-14-11-10-12-16-20-25-29-38(3)5-2/h7-8,15,17,19,21,26,31,38,40-41,44,46H,4-6,9-14,16,18,20,22-25,27-30,32-37H2,1-3H3,(H,49,50)/b8-7-,19-15-,21-17-,31-26+/t38?,40-,41+/m0/s1

> <INCHI_KEY>
BZGPDNKRSBGOHA-IYVQGZSTSA-N

> <FORMULA>
C43H75O11P

> <MOLECULAR_WEIGHT>
799.036

> <EXACT_MASS>
798.504700233

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
94.36941450913952

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(14-methylhexadecanoyl)oxy]-2-{[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy}propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.51

> <JCHEM_LOGP>
10.735186070000005

> <ALOGPS_LOGS>
-6.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907739212789259

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
165.89000000000001

> <JCHEM_REFRACTIVITY>
223.34600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy((2R)-3-[(14-methylhexadecanoyl)oxy]-2-{[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy}propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0270786

> <GENERIC_NAME>
PG(a-17:0/20:4(5Z,8Z,11Z,13E)+=O(15))

$$$$