Mrv1652303302019592D 59 58 0 0 1 0 999 V2000 19.0855 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8000 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5145 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2289 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9434 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6579 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3724 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0868 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8013 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5158 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2302 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9447 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6592 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3737 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0881 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8026 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5171 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2315 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9460 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6605 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6605 10.6065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.3749 11.8440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.0894 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8039 11.8440 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 34.8039 12.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5184 13.0815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.5184 13.9065 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 34.6934 13.9065 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 36.3434 13.9065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.5184 14.7315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.2328 15.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2328 15.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9473 16.3815 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 37.3598 15.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5348 17.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.6618 16.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5184 11.4315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.2328 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2328 12.6690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.9473 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.6618 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.3762 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.0907 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.8052 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.5197 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.2341 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.9486 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.6631 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.3775 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.0920 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.8065 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.8065 12.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.5210 13.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.5210 13.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.2354 14.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.2354 15.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.9499 15.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.9499 16.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5184 12.2565 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 2 0 0 0 0 20 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 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 27 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 33 35 1 0 0 0 0 33 36 1 0 0 0 0 24 37 1 6 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 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 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 49 48 1 4 0 0 0 49 50 2 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 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 24 59 1 1 0 0 0 M CHG 2 28 -1 33 1 M END > <DATABASE_ID> CDB001043 > <DATABASE_NAME> CDB > <SMILES> [H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC=CCCCCCCCC > <INCHI_IDENTIFIER> InChI=1S/C48H94NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,46H,6-20,22,24-45H2,1-5H3/t46-/m1/s1 > <INCHI_KEY> BUESVEVOCVSHOF-YACUFSJGSA-N > <FORMULA> C48H94NO8P > <MOLECULAR_WEIGHT> 844.2356 > <EXACT_MASS> 843.671705501 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 152 > <JCHEM_AVERAGE_POLARIZABILITY> 107.9241458038119 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2-{[(2R)-2-(icos-11-enoyloxy)-3-(icosanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium > <ALOGPS_LOGP> 6.41 > <JCHEM_LOGP> 11.308424042528252 > <ALOGPS_LOGS> -7.73 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.8550572064469137 > <JCHEM_PKA_STRONGEST_BASIC> -6.744159309169687 > <JCHEM_POLAR_SURFACE_AREA> 111.19 > <JCHEM_REFRACTIVITY> 253.78969999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 47 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.66e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> (2-{[(2R)-2-(icos-11-enoyloxy)-3-(icosanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium > <JCHEM_VEBER_RULE> 0 > <Cannabis Database ID> CDB001043 > <GENERIC_NAME> PC(20:0/20:1(11Z)) $$$$