Mrv1652303302020122D          

 57 56  0  0  1  0            999 V2000
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   20.4852   -3.5857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   19.1349   -3.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9584   -4.3653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5105   -3.1959    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.1207   -2.5207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9003   -3.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1856   -2.8061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8607   -3.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5358   -2.8061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.2110   -3.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0729   -4.3950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8488   -2.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1122   -2.1212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9238   -2.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7033   -3.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4177   -3.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1322   -3.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8467   -3.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5611   -3.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2756   -3.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9901   -3.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7046   -3.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4191   -3.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1336   -3.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8480   -3.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5625   -3.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2770   -3.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9914   -3.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7059   -3.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4204   -3.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4204   -2.3482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0977   -4.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8121   -4.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5266   -4.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2411   -4.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9555   -4.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6701   -4.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3845   -4.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0990   -4.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8135   -4.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2425   -4.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8149   -4.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5294   -4.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.3290   -3.4986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   26.2243   -3.8741    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
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 13 12  1  0  0  0  0
  2 14  1  1  0  0  0
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 12 17  1  1  0  0  0
 18 19  1  0  0  0  0
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 29 30  1  0  0  0  0
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  6 52  1  0  0  0  0
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 56 54  1  0  0  0  0
 57 54  1  0  0  0  0
 15 54  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB001230

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H74O13P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(43)53-38(36-52-55(47,48)51-34-37(41)33-50-54(44,45)46)35-49-39(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,22,24,37-38,41H,3-10,12,14-16,19-21,23,25-36H2,1-2H3,(H,47,48)(H2,44,45,46)/b13-11-,18-17-,24-22-/t37-,38+/m0/s1

> <INCHI_KEY>
LWZSKDVJRDCEQE-UIWSMAGISA-N

> <FORMULA>
C40H74O13P2

> <MOLECULAR_WEIGHT>
824.9553

> <EXACT_MASS>
824.460465478

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
91.67962592456179

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.99

> <JCHEM_LOGP>
10.616857848000002

> <ALOGPS_LOGS>
-5.97

> <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>
218.73360000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.90e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001230

> <GENERIC_NAME>
PGP(16:0/18:3(6Z,9Z,12Z))

$$$$