Mrv1652303302019592D 57 56 0 0 1 0 999 V2000 11.2480 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1111 -2.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2980 -10.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7269 -9.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4249 -10.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9625 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8256 -2.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6770 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5400 -2.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3914 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5400 -3.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1059 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2545 -3.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8204 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2545 -4.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5349 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5400 -5.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2493 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5400 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9638 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8256 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6783 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3927 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1111 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1072 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3966 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8217 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6822 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5362 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9677 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2506 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2532 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9651 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5387 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6796 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8243 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3940 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1098 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1085 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5999 -9.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7749 -9.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9664 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2519 -7.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2519 -6.4302 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.3953 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8230 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0124 -9.9217 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 28.3953 -5.1927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8230 -7.2552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7124 -8.4927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5374 -9.3177 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 27.6809 -6.4302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3624 -8.4927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5374 -7.6677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5374 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5374 -8.4927 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 26.9664 -6.8427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 9 2 0 0 0 0 12 10 1 0 0 0 0 11 13 1 4 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 2 0 0 0 0 18 16 1 0 0 0 0 17 19 1 4 0 0 0 20 18 1 0 0 0 0 21 19 1 0 0 0 0 22 20 1 0 0 0 0 23 22 1 0 0 0 0 24 21 2 0 0 0 0 25 23 1 0 0 0 0 24 26 1 4 0 0 0 27 25 1 0 0 0 0 28 26 1 0 0 0 0 29 27 1 0 0 0 0 30 28 1 0 0 0 0 31 29 1 0 0 0 0 32 30 1 0 0 0 0 33 31 1 0 0 0 0 34 32 1 0 0 0 0 35 33 1 0 0 0 0 36 34 1 0 0 0 0 37 35 1 0 0 0 0 38 36 1 0 0 0 0 39 37 1 0 0 0 0 41 40 1 0 0 0 0 44 42 1 0 0 0 0 44 43 1 0 0 0 0 45 38 1 0 0 0 0 46 39 1 0 0 0 0 47 3 1 0 0 0 0 47 4 1 0 0 0 0 47 5 1 0 0 0 0 47 40 1 0 0 0 0 48 45 2 0 0 0 0 49 46 2 0 0 0 0 52 42 1 0 0 0 0 52 45 1 0 0 0 0 53 41 1 0 0 0 0 54 43 1 0 0 0 0 44 55 1 1 0 0 0 55 46 1 0 0 0 0 56 50 2 0 0 0 0 56 51 1 0 0 0 0 56 53 1 0 0 0 0 56 54 1 0 0 0 0 44 57 1 1 0 0 0 M CHG 2 47 1 51 -1 M END > <DATABASE_ID> CDB001038 > <DATABASE_NAME> CDB > <SMILES> [H][C@@](COC(=O)CCCCCCCC=CCC=CCC=CCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC > <INCHI_IDENTIFIER> InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,24,44H,6-8,10,12-14,16,18-20,22-23,25-43H2,1-5H3/t44-/m1/s1 > <INCHI_KEY> CFHMUBPSPSTZCR-USYZEHPZSA-N > <FORMULA> C46H86NO8P > <MOLECULAR_WEIGHT> 812.1507 > <EXACT_MASS> 811.609105245 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 142 > <JCHEM_AVERAGE_POLARIZABILITY> 100.30508311372901 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2-{[(2R)-2-(icosanoyloxy)-3-(octadeca-9,12,15-trienoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium > <ALOGPS_LOGP> 6.06 > <JCHEM_LOGP> 9.695443399194918 > <ALOGPS_LOGS> -7.57 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.8550572064469137 > <JCHEM_PKA_STRONGEST_BASIC> -6.7441593091697225 > <JCHEM_POLAR_SURFACE_AREA> 111.19000000000001 > <JCHEM_REFRACTIVITY> 246.8209 > <JCHEM_ROTATABLE_BOND_COUNT> 43 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.34e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> (2-{[(2R)-2-(icosanoyloxy)-3-(octadeca-9,12,15-trienoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium > <JCHEM_VEBER_RULE> 0 > <Cannabis Database ID> CDB001038 > <GENERIC_NAME> PC(18:3(9Z,12Z,15Z)/20:0) $$$$