Mrv1572009081522122D 41 40 0 0 0 0 999 V2000 31.2315 11.4315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5171 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5171 12.6690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8026 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0881 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3737 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6592 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9447 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2302 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5158 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8013 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0868 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3724 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6579 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9434 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2289 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5145 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8000 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0855 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3711 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0855 12.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9460 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6605 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6605 10.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3749 10.1940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.3749 11.8440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.0894 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0894 10.6065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.8039 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5184 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2328 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9473 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.6618 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.3762 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.0907 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.8052 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.5197 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.2341 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.9486 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.6631 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.3775 11.8440 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 M END > <DATABASE_ID> M2MDB006949 > <DATABASE_NAME> M2MDB > <SMILES> CCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCC(C)C > <INCHI_IDENTIFIER> InChI=1S/C36H70O5/c1-4-5-6-7-8-9-13-18-21-24-27-30-36(39)41-34(31-37)32-40-35(38)29-26-23-20-17-15-12-10-11-14-16-19-22-25-28-33(2)3/h33-34,37H,4-32H2,1-3H3 > <INCHI_KEY> UUTXBAPDVIHVHY-UHFFFAOYSA-N > <FORMULA> C36H70O5 > <MOLECULAR_WEIGHT> 582.951 > <EXACT_MASS> 582.522325354 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 111 > <JCHEM_AVERAGE_POLARIZABILITY> 77.60054484715812 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 3-hydroxy-2-(tetradecanoyloxy)propyl 17-methyloctadecanoate > <ALOGPS_LOGP> 9.91 > <JCHEM_LOGP> 12.290112878333332 > <ALOGPS_LOGS> -7.45 > <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> 172.24749999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 34 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.07e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> 3-hydroxy-2-(tetradecanoyloxy)propyl 17-methyloctadecanoate > <JCHEM_VEBER_RULE> 0 > <MET_ID> ECMDB24832 > <GENERIC_NAME> DG(19:iso/14:0/0:0) $$$$