Mrv1652303302020072D 63 62 0 0 0 0 999 V2000 13.0895 -4.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0895 -3.9928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8039 -3.5803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8039 -2.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5184 -2.3428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5184 -1.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2329 -1.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2329 -0.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9474 0.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9474 0.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6618 1.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6618 2.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3763 2.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3763 3.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0908 3.8447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0908 4.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8052 5.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8052 5.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0908 6.3197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5197 6.3197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5197 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8052 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0908 7.1447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3763 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3763 8.3822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6618 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9474 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2329 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5184 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8039 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0895 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3750 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6605 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6605 8.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9461 8.7947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9461 9.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6605 10.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6605 10.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3750 11.2697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0895 10.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8039 11.2697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5184 10.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2342 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9487 7.1447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6631 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6631 8.3822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3776 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0921 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8065 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5210 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2355 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9499 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6644 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3789 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0934 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8078 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8078 8.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5223 8.7947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5223 9.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8078 10.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8078 10.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0934 11.2697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3789 10.8572 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 1 0 0 0 0 9 8 1 4 0 0 0 9 10 2 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 2 0 0 0 0 24 26 1 0 0 0 0 26 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 33 32 1 4 0 0 0 33 34 2 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 39 38 1 4 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 21 43 1 0 0 0 0 43 44 1 0 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 54 53 1 4 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 57 56 1 4 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 60 59 1 4 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 M END > <DATABASE_ID> CDB001153 > <DATABASE_NAME> CDB > <SMILES> CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COC(=O)CCCCCCCC=CCC=CCC=CCC > <INCHI_IDENTIFIER> InChI=1S/C57H96O6/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/h7-8,10-11,16-17,19-20,25-30,54H,4-6,9,12-15,18,21-24,31-53H2,1-3H3 > <INCHI_KEY> NVWCWIVBYYFJGP-UHFFFAOYSA-N > <FORMULA> C57H96O6 > <MOLECULAR_WEIGHT> 877.3685 > <EXACT_MASS> 876.720690804 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 159 > <JCHEM_AVERAGE_POLARIZABILITY> 114.37560935896364 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-(octadec-9-enoyloxy)-3-(octadeca-9,12,15-trienoyloxy)propyl octadeca-9,12,15-trienoate > <ALOGPS_LOGP> 10.51 > <JCHEM_LOGP> 19.058108077666667 > <ALOGPS_LOGS> -8.21 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> -6.5658679853667286 > <JCHEM_POLAR_SURFACE_AREA> 78.9 > <JCHEM_REFRACTIVITY> 276.7125 > <JCHEM_ROTATABLE_BOND_COUNT> 49 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.45e-06 g/l > <JCHEM_TRADITIONAL_IUPAC> 2-(octadec-9-enoyloxy)-3-(octadeca-9,12,15-trienoyloxy)propyl octadeca-9,12,15-trienoate > <JCHEM_VEBER_RULE> 0 > <Cannabis Database ID> CDB001153 > <GENERIC_NAME> TG(18:3(9Z,12Z,15Z)/18:1(9Z)/18:3(9Z,12Z,15Z))[iso3] $$$$