Mrv0541 05311207192D 52 51 0 0 0 0 999 V2000 10.4230 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1440 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1375 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4295 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8520 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7150 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5664 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0006 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2809 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2861 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9954 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5716 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7099 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8572 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4243 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1388 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8533 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5677 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2822 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1427 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9967 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4282 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7112 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7137 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4256 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9993 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1401 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2848 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8546 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5703 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5690 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5230 10.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7605 9.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4269 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7124 7.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9355 9.6197 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.7124 6.8427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.8559 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2835 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9355 11.0487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5230 8.9052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8559 5.6052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2835 7.6677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8230 8.9052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9980 9.7302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1414 6.8427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1730 8.9052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9980 8.0802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9980 6.4302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9980 8.9052 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 22.3480 10.3342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.4269 7.2552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 19 18 1 0 0 0 0 20 14 1 0 0 0 0 21 19 1 0 0 0 0 22 20 1 0 0 0 0 23 21 1 0 0 0 0 24 22 1 0 0 0 0 25 23 1 0 0 0 0 26 24 1 0 0 0 0 27 25 1 0 0 0 0 28 26 1 0 0 0 0 29 27 1 0 0 0 0 30 28 1 0 0 0 0 31 29 1 0 0 0 0 36 32 1 0 0 0 0 36 33 1 0 0 0 0 37 34 1 0 0 0 0 37 35 1 0 0 0 0 38 30 1 0 0 0 0 39 31 1 0 0 0 0 40 32 1 0 0 0 0 36 41 1 6 0 0 0 42 38 2 0 0 0 0 43 39 2 0 0 0 0 46 34 1 0 0 0 0 46 38 1 0 0 0 0 47 33 1 0 0 0 0 48 35 1 0 0 0 0 37 49 1 6 0 0 0 49 39 1 0 0 0 0 50 44 1 0 0 0 0 50 45 2 0 0 0 0 50 47 1 0 0 0 0 50 48 1 0 0 0 0 36 51 1 6 0 0 0 37 52 1 6 0 0 0 M END > <DATABASE_ID> M2MDB001446 > <DATABASE_NAME> M2MDB > <SMILES> [H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC > <INCHI_IDENTIFIER> InChI=1S/C39H77O10P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-39(43)49-37(35-48-50(44,45)47-33-36(41)32-40)34-46-38(42)30-28-26-24-22-20-14-12-10-8-6-4-2/h36-37,40-41H,3-35H2,1-2H3,(H,44,45)/t36-,37+/m0/s1 > <INCHI_KEY> BSNCOASFTOXTOE-PQQNNWGCSA-N > <FORMULA> C39H77O10P > <MOLECULAR_WEIGHT> 736.9964 > <EXACT_MASS> 736.525435196 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_AVERAGE_POLARIZABILITY> 90.40322454972558 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> [(2S)-2,3-dihydroxypropoxy][(2R)-2-(nonadecanoyloxy)-3-(tetradecanoyloxy)propoxy]phosphinic acid > <ALOGPS_LOGP> 8.05 > <JCHEM_LOGP> 11.381620184333332 > <ALOGPS_LOGS> -6.78 > <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> 199.90990000000008 > <JCHEM_ROTATABLE_BOND_COUNT> 41 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.22e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-2,3-dihydroxypropoxy(2R)-2-(nonadecanoyloxy)-3-(tetradecanoyloxy)propoxyphosphinic acid > <JCHEM_VEBER_RULE> 0 > <MET_ID> ECMDB21030 > <GENERIC_NAME> PG(19:0/14:0) $$$$