Mrv1572009081522132D 46 45 0 0 0 0 999 V2000 33.7065 12.8605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.9921 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9921 14.0980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.2776 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5631 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8487 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1342 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4197 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7052 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9908 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2763 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5618 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8474 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1329 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4184 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7039 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9895 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2750 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5605 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8461 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5605 14.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4210 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1355 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1355 12.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8499 11.6230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.8499 13.2730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.5644 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5644 12.0355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.2789 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.9934 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.7078 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.4223 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.1368 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.8512 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.5657 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.2802 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.9947 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.7091 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.4236 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.1381 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.8525 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.5670 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.2815 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.9960 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.7104 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.9960 12.0355 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 14 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 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 1 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 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 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 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 44 46 1 0 0 0 0 M END > <DATABASE_ID> M2MDB006952 > <DATABASE_NAME> M2MDB > <SMILES> CC(C)CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCC(C)C > <INCHI_IDENTIFIER> InChI=1S/C41H80O5/c1-37(2)31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-40(43)45-36-39(35-42)46-41(44)34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-38(3)4/h37-39,42H,5-36H2,1-4H3 > <INCHI_KEY> QFGRFHWYEFCAND-UHFFFAOYSA-N > <FORMULA> C41H80O5 > <MOLECULAR_WEIGHT> 653.086 > <EXACT_MASS> 652.600575676 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 126 > <JCHEM_AVERAGE_POLARIZABILITY> 87.95976706640104 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 1-hydroxy-3-[(17-methyloctadecanoyl)oxy]propan-2-yl 17-methyloctadecanoate > <ALOGPS_LOGP> 10.23 > <JCHEM_LOGP> 14.355406634666666 > <ALOGPS_LOGS> -7.62 > <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> 195.2001 > <JCHEM_ROTATABLE_BOND_COUNT> 38 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.56e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> 1-hydroxy-3-[(17-methyloctadecanoyl)oxy]propan-2-yl 17-methyloctadecanoate > <JCHEM_VEBER_RULE> 0 > <MET_ID> ECMDB24835 > <GENERIC_NAME> DG(19:iso/19:iso/0:0) $$$$