Mrv1652303302020022D 56 55 0 0 1 0 999 V2000 20.3230 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0375 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7520 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4664 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1809 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8954 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6099 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3243 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0388 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7533 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4677 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1822 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8967 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6112 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3256 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0401 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7546 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4690 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1835 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8980 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6124 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3269 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3269 11.3210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.0414 12.5585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.7559 12.1460 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 37.4703 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.1848 12.1460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.8993 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.8993 13.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.6137 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.3282 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.0427 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.7572 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.4716 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.1861 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.9006 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.6150 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.3295 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.0440 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.7585 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.4729 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.4729 13.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.1874 13.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.1874 14.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.9019 15.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.9019 15.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7559 11.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0414 10.9085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.0414 10.0835 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 36.8664 10.0835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2164 10.0835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.0414 9.2585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.3269 8.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3269 8.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6124 7.6085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.7559 12.9710 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 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 25 24 1 6 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 39 38 1 4 0 0 0 39 40 2 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 45 46 1 0 0 0 0 25 47 1 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 49 51 2 0 0 0 0 49 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 25 56 1 1 0 0 0 M END > <DATABASE_ID> CDB001079 > <DATABASE_NAME> CDB > <SMILES> [H][C@@](COC(=O)CCCCCCCCCC=CCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCC > <INCHI_IDENTIFIER> InChI=1S/C45H88NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h14,16,43H,3-13,15,17-42,46H2,1-2H3,(H,49,50)/t43-/m1/s1 > <INCHI_KEY> JGMWJJBIUSDLBE-VZUYHUTRSA-N > <FORMULA> C45H88NO8P > <MOLECULAR_WEIGHT> 802.1559 > <EXACT_MASS> 801.624755309 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 143 > <JCHEM_AVERAGE_POLARIZABILITY> 101.54336102749872 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2-aminoethoxy)[(2R)-2-(docosanoyloxy)-3-(octadec-11-enoyloxy)propoxy]phosphinic acid > <ALOGPS_LOGP> 9.42 > <JCHEM_LOGP> 13.645543022470086 > <ALOGPS_LOGS> -7.27 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.8688003136581992 > <JCHEM_PKA_STRONGEST_BASIC> 9.999929336362278 > <JCHEM_POLAR_SURFACE_AREA> 134.38 > <JCHEM_REFRACTIVITY> 228.9285 > <JCHEM_ROTATABLE_BOND_COUNT> 46 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.29e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> 2-aminoethoxy((2R)-2-(docosanoyloxy)-3-(octadec-11-enoyloxy)propoxy)phosphinic acid > <JCHEM_VEBER_RULE> 0 > <Cannabis Database ID> CDB001079 > <GENERIC_NAME> PE(18:1(11Z)/22:0) $$$$