Mrv1652303302020052D 62 61 0 0 1 0 999 V2000 19.7765 0.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2130 0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4740 1.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2985 1.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7351 2.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5596 2.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9961 2.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8206 2.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2571 3.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0817 3.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5182 4.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3427 4.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7792 4.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6037 4.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0402 5.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8648 5.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3013 6.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9133 6.8470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1258 6.0909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.5623 6.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3868 6.7630 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 32.8234 7.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6479 7.4350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.0844 8.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6964 8.8631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.9089 8.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3454 8.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1700 8.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6065 9.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.4310 9.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8675 10.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.6920 10.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.1285 10.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.9531 10.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.3896 11.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.2141 11.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.6506 12.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.2626 12.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.6991 13.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.3111 14.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.7476 15.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.3596 15.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7749 6.0349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.5994 6.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0359 6.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.9874 5.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8119 5.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1999 4.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0244 4.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4125 3.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2370 3.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.6250 3.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.4495 2.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.8375 2.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.6621 2.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.0501 1.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.8746 1.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.2626 0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.0871 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.4751 -0.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2113 6.7350 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 22 62 1 1 0 0 0 M END > <DATABASE_ID> FDB027582 > <DATABASE_NAME> foodb > <SMILES> [H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCC=CCCCCCC)OC(=O)CCCCCCCCCCCCCCC > <INCHI_IDENTIFIER> InChI=1S/C55H104O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h19,22,52H,4-18,20-21,23-51H2,1-3H3/t52-/m0/s1 > <INCHI_KEY> XWOGDCXWTYZPKJ-MPLRIKRWSA-N > <FORMULA> C55H104O6 > <MOLECULAR_WEIGHT> 861.4107 > <EXACT_MASS> 860.78329106 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 165 > <JCHEM_AVERAGE_POLARIZABILITY> 117.20182975866123 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R)-2-(hexadecanoyloxy)-3-(octadecanoyloxy)propyl octadec-11-enoate > <ALOGPS_LOGP> 10.70 > <JCHEM_LOGP> 20.34050068766667 > <ALOGPS_LOGS> -7.90 > <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> 260.8109 > <JCHEM_ROTATABLE_BOND_COUNT> 53 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.09e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R)-2-(hexadecanoyloxy)-3-(octadecanoyloxy)propyl octadec-11-enoate > <JCHEM_VEBER_RULE> 0 > <FOODB_ID> FDB027582 > <GENERIC_NAME> TG(18:0/16:0/18:1(11Z))[iso6] $$$$