Mrv1572009081522082D 39 38 0 0 0 0 999 V2000 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 26.4217 11.1296 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 27.1362 9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8506 9.4796 0.0000 O 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 2 0 0 0 0 2 4 1 0 0 0 0 4 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 8 9 1 0 0 0 0 9 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 1 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 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 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 37 39 1 0 0 0 0 M END > <DATABASE_ID> M2MDB006883 > <DATABASE_NAME> M2MDB > <SMILES> CCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCC(C)C > <INCHI_IDENTIFIER> InChI=1S/C34H66O5/c1-4-5-6-7-8-14-18-21-24-27-33(36)38-30-32(29-35)39-34(37)28-25-22-19-16-13-11-9-10-12-15-17-20-23-26-31(2)3/h31-32,35H,4-30H2,1-3H3 > <INCHI_KEY> QJPLJPKQDLVDLD-UHFFFAOYSA-N > <FORMULA> C34H66O5 > <MOLECULAR_WEIGHT> 554.897 > <EXACT_MASS> 554.491025225 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 105 > <JCHEM_AVERAGE_POLARIZABILITY> 73.31912578997863 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 1-(dodecanoyloxy)-3-hydroxypropan-2-yl 17-methyloctadecanoate > <ALOGPS_LOGP> 9.61 > <JCHEM_LOGP> 11.400975548333331 > <ALOGPS_LOGS> -7.39 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.577784010572557 > <JCHEM_PKA_STRONGEST_BASIC> -2.983477273775563 > <JCHEM_POLAR_SURFACE_AREA> 72.83000000000001 > <JCHEM_REFRACTIVITY> 163.0455 > <JCHEM_ROTATABLE_BOND_COUNT> 32 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.27e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> 1-(dodecanoyloxy)-3-hydroxypropan-2-yl 17-methyloctadecanoate > <JCHEM_VEBER_RULE> 0 > <MET_ID> ECMDB24766 > <GENERIC_NAME> DG(12:0/19:iso/0:0) $$$$