Mrv1652303252017142D          

 59 58  0  0  1  0            999 V2000
   21.5772   -3.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9021   -3.5905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2269   -3.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2523   -3.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5518   -3.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3753   -4.3701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9274   -3.2007    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.5377   -2.5255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3172   -3.8758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6025   -2.8109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2776   -3.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9528   -2.8109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.6280   -3.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4898   -4.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2658   -2.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5291   -2.1260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3407   -2.1260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6911   -3.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4056   -3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1201   -3.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8345   -3.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5490   -3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2635   -3.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9780   -3.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6925   -3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4070   -3.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1215   -3.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8359   -3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5504   -3.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2649   -3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9794   -3.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6939   -3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4083   -3.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1229   -3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8373   -3.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8373   -2.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5146   -4.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2290   -4.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9435   -4.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6580   -4.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3725   -4.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0870   -4.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8015   -4.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5160   -4.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2305   -4.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9449   -4.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6594   -4.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3739   -4.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0884   -4.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8029   -4.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5173   -4.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.0058   -3.1388    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.7459   -3.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3704   -2.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6412   -3.8789    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
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  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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 24 23  2  0  0  0  0
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 33 32  1  0  0  0  0
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  5 35  1  0  0  0  0
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  6 54  1  0  0  0  0
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 59 56  1  0  0  0  0
 15 56  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096803

> <DATABASE_NAME>
bmdb

> <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)CCCCCCC\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H74O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)51-37-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)55-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,39-40,43H,3-4,6,8-10,15-16,21-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b7-5-,13-11-,14-12-,19-17-,20-18-/t39-,40+/m0/s1

> <INCHI_KEY>
YGJPTGGFWWXCQF-MLMWWJLQSA-N

> <FORMULA>
C42H74O13P2

> <MOLECULAR_WEIGHT>
848.9767

> <EXACT_MASS>
848.460465478

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
94.23251809426154

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2-hydroxy-3-({hydroxy[(2R)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid

> <ALOGPS_LOGP>
7.07

> <JCHEM_LOGP>
10.782151864666666

> <ALOGPS_LOGS>
-5.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.0402061436989327

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.354879296415124

> <JCHEM_PKA_STRONGEST_BASIC>
-3.410499386302644

> <JCHEM_POLAR_SURFACE_AREA>
195.35

> <JCHEM_REFRACTIVITY>
230.1688000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.31e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-{[hydroxy((2R)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy)phosphoryl]oxy}propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096803

> <GENERIC_NAME>
PGP(18:3(9Z,12Z,15Z)/18:2(9Z,12Z))

$$$$