Mrv1652303252017082D          

 59 58  0  0  1  0            999 V2000
   21.8834   -3.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2083   -3.5761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5331   -3.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5585   -3.5761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8580   -3.5761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6814   -4.3557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2336   -3.1863    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.8438   -2.5111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6234   -3.8614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9087   -2.7965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5839   -3.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2590   -2.7965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.9341   -3.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7960   -4.3854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5719   -2.7598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8353   -2.1116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6469   -2.1116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4264   -3.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1408   -3.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8553   -3.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5698   -3.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2843   -3.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9988   -3.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7132   -3.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4277   -3.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1422   -3.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8566   -3.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5711   -3.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2856   -3.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0001   -3.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7146   -3.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4291   -3.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1435   -3.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1435   -2.3386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3918   -4.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1063   -4.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8208   -4.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5352   -4.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2497   -4.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9642   -4.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6787   -4.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3932   -4.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1077   -4.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8222   -4.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5366   -4.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2511   -4.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9656   -4.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6800   -4.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3946   -4.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1090   -4.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8236   -4.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5380   -4.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2525   -4.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9670   -4.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9670   -5.5932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3120   -3.1244    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.0521   -3.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6766   -2.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9474   -3.8645    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
 19 20  1  0  0  0  0
 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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33  5  1  0  0  0  0
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 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  1  0  0  0  0
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 51 52  1  0  0  0  0
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 53 54  1  0  0  0  0
 54  6  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>
BMDB0096737

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

> <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/h11,13-14,16-18,20,22,39-40,43H,3-10,12,15,19,21,23-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b13-11-,16-14-,18-17-,22-20-/t39-,40+/m0/s1

> <INCHI_KEY>
DVJTYSSEENQGJK-MXRJECHTSA-N

> <FORMULA>
C42H76O13P2

> <MOLECULAR_WEIGHT>
850.9926

> <EXACT_MASS>
850.476115542

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
94.59904749691147

> <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-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid

> <ALOGPS_LOGP>
7.26

> <JCHEM_LOGP>
11.144073521333333

> <ALOGPS_LOGS>
-6.06

> <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>
229.05220000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.49e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096737

> <GENERIC_NAME>
PGP(16:1(9Z)/20:3(8Z,11Z,14Z))

$$$$