Mrv1652303302021152D 64 63 0 0 1 0 999 V2000 33.6870 -6.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7259 -7.1077 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 31.7646 -6.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6869 -5.4429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8034 -7.1077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.9758 -8.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.4811 -8.2315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9429 -7.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6573 -6.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3718 -7.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0863 -6.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8007 -7.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5153 -6.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2297 -6.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9442 -7.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6587 -6.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3731 -6.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0876 -7.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8021 -6.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5166 -7.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2311 -6.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9455 -7.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6600 -6.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3745 -7.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0890 -6.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0890 -5.8702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1152 -8.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8297 -8.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5442 -8.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2586 -8.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9731 -8.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6876 -8.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4021 -8.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1166 -8.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8310 -8.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5455 -8.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2600 -8.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9745 -8.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6890 -8.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4035 -8.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1179 -8.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8324 -8.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5469 -8.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2613 -8.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2613 -9.4552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8264 -5.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5408 -5.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2553 -5.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9698 -5.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6842 -5.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3988 -5.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1132 -5.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8277 -5.4429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5422 -5.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2566 -5.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9711 -5.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6856 -5.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4001 -5.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1146 -5.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8290 -5.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5435 -5.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2580 -5.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9724 -5.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9724 -4.2054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 2 6 1 6 0 0 0 2 7 1 1 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 14 13 2 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 17 16 2 0 0 0 0 18 17 1 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 22 21 1 0 0 0 0 23 22 1 0 0 0 0 24 23 1 0 0 0 0 25 24 1 0 0 0 0 26 25 2 0 0 0 0 5 25 1 0 0 0 0 28 27 1 0 0 0 0 29 28 1 0 0 0 0 30 29 1 0 0 0 0 31 30 1 0 0 0 0 32 31 1 0 0 0 0 33 32 1 0 0 0 0 34 33 1 0 0 0 0 35 34 1 0 0 0 0 36 35 1 0 0 0 0 37 36 1 0 0 0 0 38 37 1 0 0 0 0 39 38 1 0 0 0 0 40 39 1 0 0 0 0 41 40 1 0 0 0 0 42 41 1 0 0 0 0 43 42 1 0 0 0 0 44 43 1 0 0 0 0 45 44 2 0 0 0 0 6 44 1 0 0 0 0 47 46 1 0 0 0 0 48 47 1 0 0 0 0 49 48 2 0 0 0 0 50 49 1 0 0 0 0 51 50 1 0 0 0 0 52 51 2 0 0 0 0 53 52 1 0 0 0 0 54 53 1 0 0 0 0 55 54 2 0 0 0 0 56 55 1 0 0 0 0 57 56 1 0 0 0 0 58 57 1 0 0 0 0 59 58 1 0 0 0 0 60 59 1 0 0 0 0 61 60 1 0 0 0 0 62 61 1 0 0 0 0 63 62 1 0 0 0 0 64 63 2 0 0 0 0 4 63 1 0 0 0 0 M END > <DATABASE_ID> CDB002143 > <DATABASE_NAME> CDB > <SMILES> [H][C@@](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCC > <INCHI_IDENTIFIER> InChI=1S/C57H100O6/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/h7,10,16-17,19-20,25-26,28-29,54H,4-6,8-9,11-15,18,21-24,27,30-53H2,1-3H3/b10-7-,19-16-,20-17-,28-25-,29-26-/t54-/m0/s1 > <INCHI_KEY> RRAQCLWYZXSZBE-ATHBHBQWSA-N > <FORMULA> C57H100O6 > <MOLECULAR_WEIGHT> 881.4003 > <EXACT_MASS> 880.751990932 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 163 > <JCHEM_AVERAGE_POLARIZABILITY> 114.07790742588546 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-2-(octadecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate > <ALOGPS_LOGP> 10.78 > <JCHEM_LOGP> 19.781951391 > <ALOGPS_LOGS> -8.15 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> -6.565867985366706 > <JCHEM_POLAR_SURFACE_AREA> 78.9 > <JCHEM_REFRACTIVITY> 274.4793 > <JCHEM_ROTATABLE_BOND_COUNT> 51 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.29e-06 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-2-(octadecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate > <JCHEM_VEBER_RULE> 0 > <Cannabis Database ID> CDB002143 > <GENERIC_NAME> TG(18:3(9Z,12Z,15Z)/18:0/18:2(9Z,12Z)) $$$$