Mrv1652303302021472D 67 66 0 0 0 0 999 V2000 13.7526 -6.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4671 -6.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4671 -7.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1815 -7.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1815 -8.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8960 -9.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8960 -10.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6105 -10.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3250 -10.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0394 -10.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7539 -10.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4684 -10.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1828 -10.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8973 -10.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6118 -10.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3262 -10.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0407 -10.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7552 -10.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4697 -10.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1841 -10.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1841 -11.2400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8986 -10.0025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6131 -10.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3275 -10.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0420 -10.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7565 -10.0025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.4710 -10.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4710 -11.2400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1854 -10.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8999 -10.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6144 -10.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3288 -10.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0433 -10.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7578 -10.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4723 -10.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1867 -10.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9012 -10.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6157 -10.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3301 -10.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.0446 -10.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.7591 -10.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.7591 -9.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.0446 -8.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.0446 -7.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3301 -7.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3301 -6.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6157 -6.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3275 -9.1775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.0420 -8.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7565 -9.1775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.0420 -7.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7565 -7.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7565 -6.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4710 -6.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4710 -5.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1854 -5.0525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1854 -4.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8999 -3.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6144 -4.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6144 -5.0525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8999 -5.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8999 -6.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1854 -6.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1854 -7.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4710 -7.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4710 -8.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1854 -9.1775 0.0000 C 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 2 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 20 21 2 0 0 0 0 20 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 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 2 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 45 46 1 0 0 0 0 46 47 1 0 0 0 0 24 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 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 2 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 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 M END > <DATABASE_ID> CDB002587 > <DATABASE_NAME> CDB > <SMILES> CCCCCCCC\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC\C=C/CCCCCC)COC(=O)CCCCCCCCCCC\C=C/CCCCCC > <INCHI_IDENTIFIER> InChI=1S/C61H112O6/c1-4-7-10-13-16-19-22-25-28-30-33-35-38-41-44-47-50-53-59(62)65-56-58(67-61(64)55-52-49-46-43-40-37-32-27-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-39-36-34-31-29-26-23-20-17-14-11-8-5-2/h19-20,22-23,27,32,58H,4-18,21,24-26,28-31,33-57H2,1-3H3/b22-19-,23-20-,32-27- > <INCHI_KEY> MQVKMHVPGCNQGJ-NKWBPVRASA-N > <FORMULA> C61H112O6 > <MOLECULAR_WEIGHT> 941.561 > <EXACT_MASS> 940.845891326 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 179 > <JCHEM_AVERAGE_POLARIZABILITY> 126.40706639188184 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 3-[(13Z)-icos-13-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propyl (13Z)-icos-13-enoate > <ALOGPS_LOGP> 10.79 > <JCHEM_LOGP> 22.284069364333334 > <ALOGPS_LOGS> -8.16 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> -6.565867985366683 > <JCHEM_POLAR_SURFACE_AREA> 78.9 > <JCHEM_REFRACTIVITY> 290.6501 > <JCHEM_ROTATABLE_BOND_COUNT> 57 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.49e-06 g/l > <JCHEM_TRADITIONAL_IUPAC> 3-[(13Z)-icos-13-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propyl (13Z)-icos-13-enoate > <JCHEM_VEBER_RULE> 0 > <Cannabis Database ID> CDB002587 > <GENERIC_NAME> TG(20:1(13Z)/18:1(9Z)/20:1(13Z)) $$$$