Mrv1652303252017082D          

 59 58  0  0  1  0            999 V2000
   21.8881   -3.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2130   -3.5780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5379   -3.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5633   -3.5780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8627   -3.5780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6862   -4.3576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2383   -3.1883    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.8486   -2.5130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6282   -3.8633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9135   -2.7984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5886   -3.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2637   -2.7984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.9389   -3.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8008   -4.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5767   -2.7617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8400   -2.1135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6517   -2.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4311   -3.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1456   -3.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8601   -3.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5745   -3.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2890   -3.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0035   -3.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7180   -3.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4325   -3.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1470   -3.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8614   -3.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5759   -3.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2904   -3.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0048   -3.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7193   -3.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4338   -3.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1482   -3.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1482   -2.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966   -4.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1111   -4.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8255   -4.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5401   -4.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2545   -4.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9690   -4.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6835   -4.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3979   -4.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1124   -4.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8269   -4.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5414   -4.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2559   -4.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9703   -4.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6849   -4.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3993   -4.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1138   -4.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8283   -4.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5428   -4.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2572   -4.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9717   -4.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9717   -5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3167   -3.1263    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.0568   -3.4910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6814   -2.3863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9521   -3.8664    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
 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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33  5  1  0  0  0  0
 33 34  2  0  0  0  0
 35 36  1  0  0  0  0
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 37 38  1  0  0  0  0
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 41 42  1  0  0  0  0
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 49 50  2  0  0  0  0
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 51 52  1  0  0  0  0
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 58 56  1  0  0  0  0
 59 56  1  0  0  0  0
 15 56  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096736

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H76O13P2/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(45)55-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)37-51-41(44)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h14,16-18,20,22,26,28,39-40,43H,3-13,15,19,21,23-25,27,29-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b16-14-,18-17-,22-20-,28-26-/t39-,40+/m0/s1

> <INCHI_KEY>
JZUYPUNJRHZLJE-OILVUHFKSA-N

> <FORMULA>
C42H76O13P2

> <MOLECULAR_WEIGHT>
850.9926

> <EXACT_MASS>
850.476115542

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
94.88395659042806

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-3-({[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid

> <ALOGPS_LOGP>
7.33

> <JCHEM_LOGP>
11.144073521333333

> <ALOGPS_LOGS>
-6.09

> <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>
229.05220000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.97e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096736

> <GENERIC_NAME>
PGP(16:1(9Z)/20:3(5Z,8Z,11Z))

$$$$