PE-NMe2(18:1(9Z)/20:0) Mrv1652303302022202D 56 55 0 0 1 0 999 V2000 29.3976 11.9444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4018 10.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3643 11.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6161 10.9919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1970 11.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0560 10.8436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0595 10.8436 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 32.0595 11.6686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0893 10.0186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8845 10.8138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.6839 11.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4494 10.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2016 11.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.9964 10.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3976 9.6271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.1995 12.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9360 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9360 12.2303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2219 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5077 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7936 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0795 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3654 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6513 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9372 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2231 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3981 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6840 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9698 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2557 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5416 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8275 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1134 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3993 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6851 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5827 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5827 8.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8686 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1545 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4404 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7262 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0121 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2980 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5839 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8698 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1557 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4416 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7275 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0133 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2992 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5851 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8710 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1569 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4428 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7287 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0145 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 4 17 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 7 9 2 0 0 0 0 7 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 13 16 1 0 0 0 0 15 36 1 0 0 0 0 17 18 2 0 0 0 0 17 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 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 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 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 36 37 2 0 0 0 0 36 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 45 46 1 0 0 0 0 46 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 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 M END > <DATABASE_ID> CDB003076 > <DATABASE_NAME> CDB > <SMILES> [H]C(COC(=O)CCCCCCC\C=C/CCCCCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC > <INCHI_IDENTIFIER> InChI=1S/C45H88NO8P/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3)4)41-51-44(47)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2/h20,23,43H,5-19,21-22,24-42H2,1-4H3,(H,49,50)/b23-20- > <INCHI_KEY> DYKWPWGVUWPNCP-ATJXCDBQSA-N > <FORMULA> C45H88NO8P > <MOLECULAR_WEIGHT> 802.172 > <EXACT_MASS> 801.624755796 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 143 > <JCHEM_AVERAGE_POLARIZABILITY> 101.31611200551356 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> [2-(dimethylamino)ethoxy][2-(icosanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid > <ALOGPS_LOGP> 9.42 > <JCHEM_LOGP> 13.103492229515501 > <ALOGPS_LOGS> -7.36 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.8560611745950912 > <JCHEM_PKA_STRONGEST_BASIC> 9.086822072541375 > <JCHEM_POLAR_SURFACE_AREA> 111.6 > <JCHEM_REFRACTIVITY> 229.79580000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 45 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.52e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> 2-(dimethylamino)ethoxy(2-(icosanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propoxy)phosphinic acid > <JCHEM_VEBER_RULE> 0 > <Cannabis Database ID> CDB003076 > <GENERIC_NAME> PE-NMe2(18:1(9Z)/20:0) $$$$