Mrv0541 10241215442D 48 47 0 0 0 0 999 V2000 27.8506 5.3546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8506 6.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1362 6.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4217 6.1796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1362 7.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4217 7.8296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4217 8.6546 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 25.5967 8.6546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2467 8.6546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4217 9.4796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1362 9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1362 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4217 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7072 10.7171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9927 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9927 11.9546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2783 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5638 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8493 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1349 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4204 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7059 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9914 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2770 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5625 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8480 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1336 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8506 11.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.5651 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5651 9.8921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2796 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9940 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7085 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4230 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1374 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8519 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5664 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2809 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9953 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7098 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4243 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1387 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8532 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5677 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.2822 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.9966 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7111 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.9966 9.8921 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 12 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 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 1 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 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 M END > <DATABASE_ID> M2MDB004056 > <DATABASE_NAME> M2MDB > <SMILES> CCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCC(C)C > <INCHI_IDENTIFIER> InChI=1S/C37H73O10P/c1-4-5-6-7-8-14-18-21-24-27-36(40)44-31-35(32-46-48(42,43)45-30-34(39)29-38)47-37(41)28-25-22-19-16-13-11-9-10-12-15-17-20-23-26-33(2)3/h33-35,38-39H,4-32H2,1-3H3,(H,42,43) > <INCHI_KEY> YXTUZYZYVPKQMY-UHFFFAOYSA-N > <FORMULA> C37H73O10P > <MOLECULAR_WEIGHT> 708.9433 > <EXACT_MASS> 708.494135068 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_AVERAGE_POLARIZABILITY> 85.90225879989539 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2,3-dihydroxypropoxy)[3-(dodecanoyloxy)-2-[(17-methyloctadecanoyl)oxy]propoxy]phosphinic acid > <ALOGPS_LOGP> 7.35 > <JCHEM_LOGP> 10.334933285666665 > <ALOGPS_LOGS> -6.62 > <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> 190.65550000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 38 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.69e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> 2,3-dihydroxypropoxy(3-(dodecanoyloxy)-2-[(17-methyloctadecanoyl)oxy]propoxy)phosphinic acid > <JCHEM_VEBER_RULE> 0 > <MET_ID> ECMDB23666 > <GENERIC_NAME> PG(12:0/19:iso) $$$$