PE-NMe(10:0/18:1(9Z)) Mrv1652306231618582D 45 44 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 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 20.5090 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7844 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7844 8.3036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.0703 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3562 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6421 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9280 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2139 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4998 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7857 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0715 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2465 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5324 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8183 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1042 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3901 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6760 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9619 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2477 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5336 9.0750 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 16 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 15 27 1 0 0 0 0 16 17 2 0 0 0 0 16 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 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 27 28 2 0 0 0 0 27 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 35 36 1 0 0 0 0 36 37 2 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 M END > <DATABASE_ID> YMDB13925 > <DATABASE_NAME> YMDB > <SMILES> [H]C(COC(=O)CCCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCC\C=C/CCCCCCCC > <INCHI_IDENTIFIER> InChI=1S/C34H66NO8P/c1-4-6-8-10-12-13-14-15-16-17-18-19-21-23-25-27-34(37)43-32(31-42-44(38,39)41-29-28-35-3)30-40-33(36)26-24-22-20-11-9-7-5-2/h15-16,32,35H,4-14,17-31H2,1-3H3,(H,38,39)/b16-15- > <INCHI_KEY> YIJZKYYNEXHMTO-NXVVXOECSA-N > <FORMULA> C34H66NO8P > <MOLECULAR_WEIGHT> 647.875 > <EXACT_MASS> 647.452605087 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 110 > <JCHEM_AVERAGE_POLARIZABILITY> 78.0109028489079 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> [3-(decanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propoxy][2-(methylamino)ethoxy]phosphinic acid > <ALOGPS_LOGP> 7.43 > <JCHEM_LOGP> 8.534401190773897 > <ALOGPS_LOGS> -6.76 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.8561780131739214 > <JCHEM_PKA_STRONGEST_BASIC> 10.045225536699881 > <JCHEM_POLAR_SURFACE_AREA> 120.38999999999999 > <JCHEM_REFRACTIVITY> 178.4911 > <JCHEM_ROTATABLE_BOND_COUNT> 35 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.12e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> 3-(decanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propoxy(2-(methylamino)ethoxy)phosphinic acid > <JCHEM_VEBER_RULE> 0 > <YMDB_ID> YMDB13925 > <GENERIC_NAME> PE-NMe(10:0/18:1(9Z)) $$$$