Mrv1652303252017122D          

 59 58  0  0  1  0            999 V2000
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   20.8978   -3.5857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   19.5475   -3.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3710   -4.3653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9231   -3.1959    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.5334   -2.5207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3129   -3.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5983   -2.8061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2733   -3.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9485   -2.8061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.6237   -3.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4856   -4.3950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2615   -2.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5249   -2.1212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3364   -2.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4013   -3.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1158   -3.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5447   -3.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2592   -3.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9737   -3.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6882   -3.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4027   -3.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5461   -3.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2607   -3.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6896   -3.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4041   -3.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5103   -4.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2248   -4.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0827   -4.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2262   -4.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7986   -4.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.6369   -3.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  7  4  1  0  0  0  0
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  9  7  1  0  0  0  0
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 12 17  1  1  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>
FDB029566

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H76O13P2/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/h11,13,17-20,23,25,39-40,43H,3-10,12,14-16,21-22,24,26-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b13-11-,19-17-,20-18-,25-23-/t39-,40+/m0/s1

> <INCHI_KEY>
XHARDXZVLWWSRI-QLADQEJGSA-N

> <FORMULA>
C42H76O13P2

> <MOLECULAR_WEIGHT>
850.9926

> <EXACT_MASS>
850.476115542

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
94.35385072332572

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2-hydroxy-3-({hydroxy[(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid

> <ALOGPS_LOGP>
7.29

> <JCHEM_LOGP>
11.144073521333333

> <ALOGPS_LOGS>
-6.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.0402061436989314

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3548792964151186

> <JCHEM_PKA_STRONGEST_BASIC>
-3.410499386302644

> <JCHEM_POLAR_SURFACE_AREA>
195.35

> <JCHEM_REFRACTIVITY>
229.05220000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-{[hydroxy((2R)-2-[(9Z)-octadec-9-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy)phosphoryl]oxy}propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB029566

> <GENERIC_NAME>
PGP(18:3(6Z,9Z,12Z)/18:1(9Z))

$$$$