Mrv1652303302020252D 28 27 0 0 0 0 999 V2000 -0.7144 8.9861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 9.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 9.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 9.3986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 8.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 8.1611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 9.8111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 9.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 8.5736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 9.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 9.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 9.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 9.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 9.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7157 9.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 9.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 9.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8591 9.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5736 9.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5736 8.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 8.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0025 8.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0025 9.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 9.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 10.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5736 11.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5736 11.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8591 12.2861 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 2 5 1 0 0 0 0 5 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 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 1 0 0 0 0 21 22 2 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 1 0 0 0 0 M END > <DATABASE_ID> CDB001421 > <DATABASE_NAME> CDB > <SMILES> [H]C(CO)(CO)OC(=O)CCCCCCCCCCC\C=C/CCCCCC > <INCHI_IDENTIFIER> InChI=1S/C23H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h7-8,22,24-25H,2-6,9-21H2,1H3/b8-7- > <INCHI_KEY> XJFPBOORVCWYNO-FPLPWBNLSA-N > <FORMULA> C23H44O4 > <MOLECULAR_WEIGHT> 384.601 > <EXACT_MASS> 384.323959897 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 71 > <JCHEM_AVERAGE_POLARIZABILITY> 49.4322505608404 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 1,3-dihydroxypropan-2-yl (13Z)-icos-13-enoate > <ALOGPS_LOGP> 7.19 > <JCHEM_LOGP> 6.498392883000001 > <ALOGPS_LOGS> -5.85 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.979619369539545 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.278372843553583 > <JCHEM_PKA_STRONGEST_BASIC> -2.9827691981262365 > <JCHEM_POLAR_SURFACE_AREA> 66.75999999999999 > <JCHEM_REFRACTIVITY> 113.62809999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 21 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.47e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> 1,3-dihydroxypropan-2-yl (13Z)-icos-13-enoate > <JCHEM_VEBER_RULE> 0 > <Cannabis Database ID> CDB001421 > <GENERIC_NAME> MG(0:0/20:1(13Z)/0:0) $$$$