1.0 2020-03-30 19:44:54 UTC 2020-11-18 16:37:36 UTC CDB002555 TG(20:1(13Z)/16:0/18:1(11Z)) This compound is expected to be in Cannabis as all living plants are known to produce and metabolize it. 1-paullinoyl-2-palmitoyl-3-vaccenoyl-glycerol TG(20:1/16:0/18:1) TG(20:1n7/16:0/18:1n7) TG(20:1w7/16:0/18:1w7) TG(54:2) Tag(20:1(13Z)/16:0/18:1(11Z)) Tag(20:1/16:0/18:1) Tag(20:1n7/16:0/18:1n7) Tag(20:1w7/16:0/18:1w7) Tag(54:2) Triacylglycerol(20:1(13Z)/16:0/18:1(11Z)) Triacylglycerol(20:1/16:0/18:1) Triacylglycerol(20:1n7/16:0/18:1n7) Triacylglycerol(20:1w7/16:0/18:1w7) Triacylglycerol(54:2) Triacylglycerol Triglyceride TG(20:1(13Z)/16:0/18:1(11Z)) (2S)-2-(Hexadecanoyloxy)-3-[(11Z)-octadec-11-enoyloxy]propyl (13Z)-icos-13-enoic acid C57H106O6 887.47 886.7989 (2S)-2-(hexadecanoyloxy)-3-[(11Z)-octadec-11-enoyloxy]propyl (13Z)-icos-13-enoate (2S)-2-(hexadecanoyloxy)-3-[(11Z)-octadec-11-enoyloxy]propyl (13Z)-icos-13-enoate [H][C@](COC(=O)CCCCCCCCCCC\C=C/CCCCCC)(COC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCCC InChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-25-27-28-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-31-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h19-20,22-23,54H,4-18,21,24-53H2,1-3H3/b22-19-,23-20-/t54-/m1/s1 RKKCABIPFVBRLC-WOCJCZQQSA-N logp 10.74 ALOGPS logs -8.07 ALOGPS logp 20.87 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2-(hexadecanoyloxy)-3-[(11Z)-octadec-11-enoyloxy]propyl (13Z)-icos-13-enoate ChemAxon average_mass 887.47 ChemAxon mono_mass 886.7989 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCC\C=C/CCCCCC)(COC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCCC ChemAxon formula C57H106O6 ChemAxon inchi InChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-25-27-28-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-31-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h19-20,22-23,54H,4-18,21,24-53H2,1-3H3/b22-19-,23-20-/t54-/m1/s1 ChemAxon inchikey RKKCABIPFVBRLC-WOCJCZQQSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 271.13 ChemAxon polarizability 118.7 ChemAxon rotatable_bond_count 54 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon