Mrv1652303252017142D          

 61 60  0  0  1  0            999 V2000
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   24.5851   -3.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2855   -3.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9999   -3.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7158   -3.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1448   -3.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1448   -2.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3931   -4.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1074   -4.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8221   -4.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2510   -4.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9653   -4.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6799   -4.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3943   -4.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1089   -4.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6812   -4.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3958   -4.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.0534   -3.4970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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 12 16  1  6  0  0  0
 12 17  1  1  0  0  0
 19 18  1  0  0  0  0
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 61 58  1  0  0  0  0
 15 58  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM041379

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H74O13P2/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/h6,8,11-14,17-19,21-22,24,28,30,41-42,45H,3-5,7,9-10,15-16,20,23,25-27,29,31-40H2,1-2H3,(H,51,52)(H2,48,49,50)/b8-6-,13-11-,14-12-,19-17-,21-18-,24-22-,30-28-/t41-,42+/m0/s1

> <INCHI_KEY>
HNOWFLZXFOGCEN-VVJMSEJKSA-N

> <FORMULA>
C44H74O13P2

> <MOLECULAR_WEIGHT>
872.9981

> <EXACT_MASS>
872.460465478

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
95.8640907085349

> <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,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid

> <ALOGPS_LOGP>
7.12

> <JCHEM_LOGP>
10.947445881333334

> <ALOGPS_LOGS>
-5.90

> <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>
241.6040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-{[hydroxy((2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy)phosphoryl]oxy}propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PGP(18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z))

$$$$