Mrv1652303302019492D 47 46 0 0 1 0 999 V2000 11.2480 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.3979 -2.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9625 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.3979 -3.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6770 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.6835 -3.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3914 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.6835 -4.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1059 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9690 -5.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8204 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9690 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5349 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2545 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2493 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5400 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9638 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8256 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6783 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3927 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1111 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1072 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3966 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8217 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6822 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5362 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9677 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2506 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2532 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9651 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5387 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6796 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8243 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3940 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1098 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1085 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2519 -7.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9664 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2519 -6.4302 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 28.3953 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8230 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5374 -7.6677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3953 -5.1927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8230 -7.2552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.6809 -6.4302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5374 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9664 -6.8427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 14 2 0 0 0 0 17 15 1 0 0 0 0 16 18 1 4 0 0 0 19 17 1 0 0 0 0 20 19 1 0 0 0 0 21 18 1 0 0 0 0 22 20 1 0 0 0 0 23 21 1 0 0 0 0 24 22 1 0 0 0 0 25 23 1 0 0 0 0 26 24 1 0 0 0 0 27 25 1 0 0 0 0 28 26 1 0 0 0 0 29 27 1 0 0 0 0 30 28 1 0 0 0 0 31 29 1 0 0 0 0 32 30 1 0 0 0 0 33 31 1 0 0 0 0 34 32 1 0 0 0 0 35 33 1 0 0 0 0 36 34 1 0 0 0 0 39 37 1 0 0 0 0 39 38 1 0 0 0 0 40 35 1 0 0 0 0 41 36 1 0 0 0 0 42 37 1 0 0 0 0 43 40 2 0 0 0 0 44 41 2 0 0 0 0 45 38 1 0 0 0 0 45 40 1 0 0 0 0 39 46 1 1 0 0 0 46 41 1 0 0 0 0 39 47 1 1 0 0 0 M END > <DATABASE_ID> CDB000894 > <DATABASE_NAME> CDB > <SMILES> [H][C@](CO)(COC(=O)CCCCCCCCCC=CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC > <INCHI_IDENTIFIER> InChI=1S/C41H78O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h14,16,39,42H,3-13,15,17-38H2,1-2H3/t39-/m0/s1 > <INCHI_KEY> LQRQYCOYEWTFKW-KDXMTYKHSA-N > <FORMULA> C41H78O5 > <MOLECULAR_WEIGHT> 651.055 > <EXACT_MASS> 650.584925606 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 124 > <JCHEM_AVERAGE_POLARIZABILITY> 86.26365066786809 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-1-hydroxy-3-(octadec-11-enoyloxy)propan-2-yl icosanoate > <ALOGPS_LOGP> 10.52 > <JCHEM_LOGP> 14.308584115333332 > <ALOGPS_LOGS> -7.63 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.577784010572557 > <JCHEM_PKA_STRONGEST_BASIC> -2.983477273775563 > <JCHEM_POLAR_SURFACE_AREA> 72.83 > <JCHEM_REFRACTIVITY> 196.42150000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 39 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.54e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-1-hydroxy-3-(octadec-11-enoyloxy)propan-2-yl icosanoate > <JCHEM_VEBER_RULE> 0 > <Cannabis Database ID> CDB000894 > <GENERIC_NAME> DG(18:1(11Z)/20:0/0:0) $$$$