Mrv0541 02241201402D 31 30 0 0 1 0 999 V2000 22.8706 -6.6927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1956 -7.0824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.5204 -6.6927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5458 -7.0824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8453 -7.0824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6687 -7.8620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2209 -6.6927 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 23.8311 -6.0175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6107 -7.3678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8960 -6.3029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5711 -6.6927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2462 -6.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9214 -6.6927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.7833 -7.8917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2372 -7.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9517 -8.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6662 -7.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3806 -8.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0951 -7.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8096 -8.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5240 -7.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2385 -8.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9530 -7.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6674 -8.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3819 -7.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0964 -8.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8109 -7.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5253 -8.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2398 -7.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9543 -8.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9543 -9.0995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 2 6 1 6 0 0 0 7 4 1 0 0 0 0 8 7 2 0 0 0 0 9 7 1 0 0 0 0 10 7 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 2 14 1 1 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 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 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 6 1 0 0 0 0 30 31 2 0 0 0 0 M END > <DATABASE_ID> FDB028189 > <DATABASE_NAME> foodb > <SMILES> [H][C@@](CO)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCC > <INCHI_IDENTIFIER> InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)29-20(18-23)19-28-30(25,26)27-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)/t20-/m1/s1 > <INCHI_KEY> CKPBBEOJHAPPBT-HXUWFJFHSA-N > <FORMULA> C21H44NO7P > <MOLECULAR_WEIGHT> 453.5503 > <EXACT_MASS> 453.285539279 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_AVERAGE_POLARIZABILITY> 52.228523233942056 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2-aminoethoxy)[(2R)-2-(hexadecanoyloxy)-3-hydroxypropoxy]phosphinic acid > <ALOGPS_LOGP> 4.06 > <JCHEM_LOGP> 3.5298614553270102 > <ALOGPS_LOGS> -5.25 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.579269652388977 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.8688048676175866 > <JCHEM_PKA_STRONGEST_BASIC> 9.999917895738319 > <JCHEM_POLAR_SURFACE_AREA> 128.31 > <JCHEM_REFRACTIVITY> 117.41249999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 23 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.55e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> 2-aminoethoxy(2R)-2-(hexadecanoyloxy)-3-hydroxypropoxyphosphinic acid > <JCHEM_VEBER_RULE> 0 > <FOODB_ID> FDB028189 > <GENERIC_NAME> LysoPE(0:0/16:0) $$$$