PG(20:0/22:1(13Z))
  Mrv1652303312000172D          

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M  END
> <DATABASE_ID>
CDB004706

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C48H93O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17,19,45-46,49-50H,3-16,18,20-44H2,1-2H3,(H,53,54)/b19-17-/t45-,46+/m0/s1

> <INCHI_KEY>
GEDPZIKEKCUMHG-BGJNLRDFSA-N

> <FORMULA>
C48H93O10P

> <MOLECULAR_WEIGHT>
861.236

> <EXACT_MASS>
860.650636193

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
152

> <JCHEM_AVERAGE_POLARIZABILITY>
107.3606411980683

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(13Z)-docos-13-enoyloxy]-3-(icosanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.42

> <JCHEM_LOGP>
15.02081651266667

> <ALOGPS_LOGS>
-7.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908404

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
148.82000000000002

> <JCHEM_REFRACTIVITY>
242.43550000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
49

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.06e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy((2R)-2-[(13Z)-docos-13-enoyloxy]-3-(icosanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB004706

> <GENERIC_NAME>
PG(20:0/22:1(13Z))

$$$$