Mrv1652303252017092D          

 61 60  0  0  1  0            999 V2000
   21.8839   -3.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2088   -3.5745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5337   -3.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5591   -3.5745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8585   -3.5745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6820   -4.3541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2342   -3.1848    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.8445   -2.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6240   -3.8599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9093   -2.7950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5844   -3.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2596   -2.7950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.9347   -3.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7966   -4.3838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5725   -2.7583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8359   -2.1100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6475   -2.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9979   -3.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7123   -3.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4268   -3.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1413   -3.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8558   -3.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5703   -3.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2848   -3.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9993   -3.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7137   -3.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4282   -3.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1427   -3.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8571   -3.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5717   -3.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2862   -3.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0007   -3.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7151   -3.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4296   -3.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1441   -3.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1441   -2.3370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3924   -4.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1068   -4.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8213   -4.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5358   -4.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2504   -4.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9648   -4.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -4.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3938   -4.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1083   -4.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8227   -4.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5372   -4.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2517   -4.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9661   -4.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6807   -4.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3952   -4.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1097   -4.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8241   -4.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2531   -4.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.3126   -3.1229    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.0526   -3.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6771   -2.3828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9480   -3.8630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
  2 14  1  1  0  0  0
 13 15  1  0  0  0  0
 12 16  1  6  0  0  0
 12 17  1  1  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
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 23 22  1  0  0  0  0
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 25 24  1  0  0  0  0
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 27 26  1  0  0  0  0
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 29 28  1  0  0  0  0
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 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
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 35 34  1  0  0  0  0
 36 35  2  0  0  0  0
  5 35  1  0  0  0  0
 37 38  1  0  0  0  0
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 54 55  1  0  0  0  0
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 56 57  2  0  0  0  0
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 60 58  1  0  0  0  0
 61 58  1  0  0  0  0
 15 58  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096745

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C44H82O13P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(47)57-42(40-56-59(51,52)55-38-41(45)37-54-58(48,49)50)39-53-43(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,22,24,28,30,41-42,45H,3-16,18,20-21,23,25-27,29,31-40H2,1-2H3,(H,51,52)(H2,48,49,50)/b19-17-,24-22-,30-28-/t41-,42+/m0/s1

> <INCHI_KEY>
WNLURAQNJNSLHJ-JKLLYNSPSA-N

> <FORMULA>
C44H82O13P2

> <MOLECULAR_WEIGHT>
881.0616

> <EXACT_MASS>
880.523065734

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
101.30794912368845

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2-hydroxy-3-({hydroxy[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)propoxy]phosphonic acid

> <ALOGPS_LOGP>
7.86

> <JCHEM_LOGP>
12.395132508

> <ALOGPS_LOGS>
-6.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.040206143698788

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3548792964147385

> <JCHEM_PKA_STRONGEST_BASIC>
-3.410499386302644

> <JCHEM_POLAR_SURFACE_AREA>
195.35

> <JCHEM_REFRACTIVITY>
237.13760000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.30e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-{[hydroxy((2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-(octadecanoyloxy)propoxy)phosphoryl]oxy}propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096745

> <GENERIC_NAME>
PGP(18:0/20:3(5Z,8Z,11Z))

$$$$