Mrv1652303302020082D          

 55 54  0  0  1  0            999 V2000
   15.5299    2.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8929    3.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4505    4.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2558    3.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8134    4.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6188    4.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1764    4.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9817    4.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5393    5.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3447    5.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9023    5.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7077    5.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2652    6.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0706    5.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6282    6.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4336    6.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9911    7.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7433    7.7930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7965    6.8273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3541    7.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1595    7.2565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.4073    6.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2127    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4605    5.5038    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.6736    5.2560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2474    5.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7083    4.7169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5137    4.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7615    3.7512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.2039    3.1431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.5669    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8147    2.7855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7170    7.8645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5224    7.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7702    6.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0800    8.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8854    8.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4430    8.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2483    8.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8059    9.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6113    8.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1689    9.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9742    9.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2221    8.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0274    8.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5850    9.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3904    8.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9480    9.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7534    9.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3109    9.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1163    9.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6739   10.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9649    7.0777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.9561    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
CDB001172

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H77O10P/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/h12,14,18,20,24,26,39-40,43-44H,3-11,13,15-17,19,21-23,25,27-38H2,1-2H3,(H,47,48)/t39-,40+/m0/s1

> <INCHI_KEY>
AQIAGGRCCDLKEY-IOLBBIBUSA-N

> <FORMULA>
C42H77O10P

> <MOLECULAR_WEIGHT>
773.0285

> <EXACT_MASS>
772.525435196

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
92.4867134575212

> <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-(octadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.30

> <JCHEM_LOGP>
11.629561209333332

> <ALOGPS_LOGS>
-6.96

> <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>
217.0627

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.40e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001172

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

$$$$