Mrv1652303302020082D 55 54 0 0 1 0 999 V2000 17.8480 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5625 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2770 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9914 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7059 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4204 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1349 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8493 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5638 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2783 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9927 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7072 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4217 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1362 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8506 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5651 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2796 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9940 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9940 9.8921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7085 11.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4230 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1374 11.1296 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 32.1374 11.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4230 12.3671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4230 13.1921 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 32.2480 13.1921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5980 13.1921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4230 14.0171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7085 14.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7085 15.2546 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 31.4230 15.6671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9940 15.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9940 16.4921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8519 10.7171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.5664 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5664 11.9546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.2809 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9953 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7098 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4243 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1387 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8532 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5677 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.2822 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.9966 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7111 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.4256 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.1400 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.1400 11.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.8545 12.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.8545 13.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.5690 13.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.5690 14.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8519 11.5421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.4230 14.8421 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 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 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 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 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 6 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 46 45 1 4 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 22 54 1 1 0 0 0 30 55 1 1 0 0 0 M END > <DATABASE_ID> CDB001169 > <DATABASE_NAME> CDB > <SMILES> [H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCC > <INCHI_IDENTIFIER> InChI=1S/C42H81O10P/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/h14,16,39-40,43-44H,3-13,15,17-38H2,1-2H3,(H,47,48)/t39-,40+/m0/s1 > <INCHI_KEY> DLNHWYPDKXOVLH-IOLBBIBUSA-N > <FORMULA> C42H81O10P > <MOLECULAR_WEIGHT> 777.0603 > <EXACT_MASS> 776.556735324 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 134 > <JCHEM_AVERAGE_POLARIZABILITY> 96.06899180389351 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> [(2S)-2,3-dihydroxypropoxy][(2R)-2-(octadec-11-enoyloxy)-3-(octadecanoyloxy)propoxy]phosphinic acid > <ALOGPS_LOGP> 8.57 > <JCHEM_LOGP> 12.353404522666665 > <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> 1.8907737771908404 > <JCHEM_PKA_STRONGEST_BASIC> -2.9689647678483633 > <JCHEM_POLAR_SURFACE_AREA> 148.82000000000002 > <JCHEM_REFRACTIVITY> 214.8295 > <JCHEM_ROTATABLE_BOND_COUNT> 43 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.44e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-2,3-dihydroxypropoxy((2R)-2-(octadec-11-enoyloxy)-3-(octadecanoyloxy)propoxy)phosphinic acid > <JCHEM_VEBER_RULE> 0 > <Cannabis Database ID> CDB001169 > <GENERIC_NAME> PG(18:0/18:1(11Z)) $$$$