Mrv1652303302020052D 64 63 0 0 1 0 999 V2000 21.0375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4500 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2750 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6875 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9250 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7500 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1625 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9875 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4000 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2250 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6375 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4625 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8750 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7000 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1125 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9375 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3500 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9375 6.4302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1750 5.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5875 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4125 6.4302 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 33.8250 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6500 7.1447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.0625 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6500 8.5737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.8875 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3000 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1250 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5375 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.3625 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.7750 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.6000 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.0125 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.8375 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.2500 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.0750 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.4875 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.0750 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.4875 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.0750 14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.4875 15.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.0750 15.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8250 5.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.6500 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0625 6.4302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.0625 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8875 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3000 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1250 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5375 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.3625 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.7750 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.6000 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.0125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.8375 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.2500 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.0750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.4875 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.3125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.7250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.5500 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.9625 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2375 6.4302 0.0000 H 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 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 2 0 0 0 0 18 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 2 0 0 0 0 25 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 36 35 1 4 0 0 0 36 37 2 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 22 44 1 6 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 22 64 1 1 0 0 0 M END > <DATABASE_ID> FDB027584 > <DATABASE_NAME> foodb > <SMILES> [H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCC=CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC > <INCHI_IDENTIFIER> InChI=1S/C57H108O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h19,22,54H,4-18,20-21,23-53H2,1-3H3/t54-/m0/s1 > <INCHI_KEY> CXVKBFLPGNGMQW-XSMLMOGHSA-N > <FORMULA> C57H108O6 > <MOLECULAR_WEIGHT> 889.4638 > <EXACT_MASS> 888.814591188 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 171 > <JCHEM_AVERAGE_POLARIZABILITY> 121.50119721363622 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R)-2,3-bis(octadecanoyloxy)propyl octadec-11-enoate > <ALOGPS_LOGP> 10.72 > <JCHEM_LOGP> 21.229638017666666 > <ALOGPS_LOGS> -7.91 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> -6.565867985366662 > <JCHEM_POLAR_SURFACE_AREA> 78.9 > <JCHEM_REFRACTIVITY> 270.0129 > <JCHEM_ROTATABLE_BOND_COUNT> 55 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.09e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R)-2,3-bis(octadecanoyloxy)propyl octadec-11-enoate > <JCHEM_VEBER_RULE> 0 > <FOODB_ID> FDB027584 > <GENERIC_NAME> TG(18:0/18:0/18:1(11Z))[iso3] $$$$