Mrv1652303302020092D          

 55 54  0  0  1  0            999 V2000
    5.3737   -4.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8435   -3.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6657   -3.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1355   -2.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578   -2.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4276   -2.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2498   -2.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7196   -1.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3672   -0.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8371   -0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4847    0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3101    1.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7800    2.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6022    2.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0720    2.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8942    2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3640    3.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0117    4.1052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1862    3.2914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6561    3.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4783    3.9018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8307    3.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6529    3.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0052    2.3420    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.2593    1.9896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7512    2.6944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3576    1.5961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1798    1.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5322    0.7823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0624    0.1041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3544    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7068   -0.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9481    4.5799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7703    4.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1227    3.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2402    5.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0624    5.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5322    5.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3544    5.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8242    6.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6465    6.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1163    7.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9385    6.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2909    6.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1131    6.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5829    6.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4051    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8750    7.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6972    7.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1670    8.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9892    7.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4590    8.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3005    3.8340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7100    0.8501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
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 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  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 22 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
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 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 48 49  1  0  0  0  0
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 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 22 54  1  6  0  0  0
 30 55  1  1  0  0  0
M  END
> <DATABASE_ID>
CDB001184

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCC=CCC=CCC=CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H73O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,24,26,39-40,43-44H,3-10,15-16,21-23,25,27-38H2,1-2H3,(H,47,48)/t39-,40+/m0/s1

> <INCHI_KEY>
PMMMXQLSRSKYJN-IOLBBIBUSA-N

> <FORMULA>
C42H73O10P

> <MOLECULAR_WEIGHT>
768.9968

> <EXACT_MASS>
768.494135068

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
89.1975563930268

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-2-(octadeca-6,9,12-trienoyloxy)-3-(octadeca-9,12-dienoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.69

> <JCHEM_LOGP>
10.905717896

> <ALOGPS_LOGS>
-6.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908382

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
148.82000000000002

> <JCHEM_REFRACTIVITY>
219.29590000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.89e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy((2R)-2-(octadeca-6,9,12-trienoyloxy)-3-(octadeca-9,12-dienoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001184

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

$$$$