Mrv1652303302020132D          

 59 58  0  0  1  0            999 V2000
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   20.9074   -3.5848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   20.3806   -4.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9326   -3.1951    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.5429   -2.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3224   -3.8701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6077   -2.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2828   -3.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9579   -2.8053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.6331   -3.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4951   -4.3941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2709   -2.7686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.3459   -2.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6970   -3.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1258   -3.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8403   -3.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5547   -3.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2692   -3.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9837   -3.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6981   -3.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4126   -3.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1271   -3.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5559   -3.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2704   -3.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6993   -3.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4138   -3.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8427   -3.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8427   -2.3473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5204   -4.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2348   -4.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9493   -4.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3781   -4.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0927   -4.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8071   -4.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2360   -4.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6649   -4.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5228   -4.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.6463   -3.8732    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
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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
  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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  2 14  1  1  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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 59 56  1  0  0  0  0
 15 56  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB001248

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H74O13P2/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/h11-14,17-20,24,26,39-40,43H,3-10,15-16,21-23,25,27-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b13-11-,14-12-,19-17-,20-18-,26-24-/t39-,40+/m0/s1

> <INCHI_KEY>
UZDPEBGNSKBQGX-MIIJJXBYSA-N

> <FORMULA>
C42H74O13P2

> <MOLECULAR_WEIGHT>
848.9767

> <EXACT_MASS>
848.460465478

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
93.01627236090786

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.10

> <JCHEM_LOGP>
10.782151864666666

> <ALOGPS_LOGS>
-5.98

> <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>
230.1688000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.87e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001248

> <GENERIC_NAME>
PGP(18:2(9Z,12Z)/18:3(6Z,9Z,12Z))

$$$$