Mrv1652303252017112D          

 59 58  0  0  1  0            999 V2000
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   20.9026   -3.5761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   22.2529   -3.5761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5524   -3.5761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3758   -4.3557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9279   -3.1863    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.5382   -2.5111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3177   -3.8614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6031   -2.7965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2782   -3.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9533   -2.7965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.6285   -3.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4904   -4.3854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2663   -2.7598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5296   -2.1116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3413   -2.1116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6917   -3.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4061   -3.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1206   -3.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8351   -3.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5496   -3.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2641   -3.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9786   -3.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6930   -3.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4076   -3.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1220   -3.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8365   -3.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5510   -3.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2655   -3.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9800   -3.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6944   -3.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4089   -3.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1234   -3.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8378   -3.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8378   -2.3386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5151   -4.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9441   -4.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3730   -4.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0875   -4.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8020   -4.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2310   -4.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9455   -4.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6599   -4.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3744   -4.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0889   -4.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5179   -4.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.3710   -2.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6417   -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
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 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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  5 35  1  0  0  0  0
 38 37  1  0  0  0  0
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 55 54  2  0  0  0  0
  6 54  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>
BMDB0096775

> <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/CCCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H80O13P2/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/h11,13,17,19,39-40,43H,3-10,12,14-16,18,20-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b13-11-,19-17-/t39-,40+/m0/s1

> <INCHI_KEY>
WBDRJWBOZPDQQB-XAODMQRJSA-N

> <FORMULA>
C42H80O13P2

> <MOLECULAR_WEIGHT>
855.0243

> <EXACT_MASS>
854.50741567

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
96.23296493008742

> <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)-octadeca-9,12-dienoyloxy]-2-(octadecanoyloxy)propoxy]phosphoryl}oxy)propoxy]phosphonic acid

> <ALOGPS_LOGP>
7.49

> <JCHEM_LOGP>
11.867916834666666

> <ALOGPS_LOGS>
-6.16

> <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>
226.81900000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.92e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096775

> <GENERIC_NAME>
PGP(18:2(9Z,12Z)/18:0)

$$$$