Mrv0541 10241215472D 46 45 0 0 0 0 999 V2000 30.8999 4.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8999 5.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1855 5.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4710 5.4651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1855 6.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4710 7.1151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.4710 7.9401 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 28.6460 7.9401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2960 7.9401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.4710 8.7651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1855 9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1855 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4710 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7565 10.0026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.0421 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0421 11.2401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3276 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6131 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8987 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1842 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4697 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7552 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0408 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3263 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6118 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8974 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1829 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4684 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7539 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0395 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3250 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6105 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8961 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6105 11.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8999 10.4151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.6144 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6144 9.1776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3289 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0434 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7578 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4723 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1868 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9012 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6157 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3302 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.0447 10.4151 0.0000 C 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 3 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 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 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 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 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 12 35 1 0 0 0 0 35 36 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 M END > <DATABASE_ID> M2MDB004103 > <DATABASE_NAME> M2MDB > <SMILES> CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC(C)C)COP(O)(=O)OCC(O)CO > <INCHI_IDENTIFIER> InChI=1S/C35H69O10P/c1-4-5-6-7-15-20-23-26-35(39)45-33(30-44-46(40,41)43-28-32(37)27-36)29-42-34(38)25-22-19-17-14-12-10-8-9-11-13-16-18-21-24-31(2)3/h31-33,36-37H,4-30H2,1-3H3,(H,40,41) > <INCHI_KEY> VRWRIAKPKRJESS-UHFFFAOYSA-N > <FORMULA> C35H69O10P > <MOLECULAR_WEIGHT> 680.8901 > <EXACT_MASS> 680.46283494 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_AVERAGE_POLARIZABILITY> 81.72379292714311 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> [2-(decanoyloxy)-3-[(17-methyloctadecanoyl)oxy]propoxy](2,3-dihydroxypropoxy)phosphinic acid > <ALOGPS_LOGP> 6.86 > <JCHEM_LOGP> 9.445795955666668 > <ALOGPS_LOGS> -6.45 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 13.641245576372423 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.8907737771908404 > <JCHEM_PKA_STRONGEST_BASIC> -2.9689647678483633 > <JCHEM_POLAR_SURFACE_AREA> 148.82 > <JCHEM_REFRACTIVITY> 181.45350000000005 > <JCHEM_ROTATABLE_BOND_COUNT> 36 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.44e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> 2-(decanoyloxy)-3-[(17-methyloctadecanoyl)oxy]propoxy(2,3-dihydroxypropoxy)phosphinic acid > <JCHEM_VEBER_RULE> 0 > <MET_ID> ECMDB23713 > <GENERIC_NAME> PG(19:iso/10:0) $$$$