1.0 2020-03-30 17:57:39 UTC 2020-12-07 19:07:53 UTC CDB001011 PC(18:0/22:0) PC(18:0/22:0) is a phosphatidylchloline (PC). It is a glycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, phosphatidylcholines can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions. PC(18:0/22:0), in particular, consists of one octadecanoyl chain to the C-1 atom, and one docosanoyl to the C-2 atom. In E. coli, PCs can be found in the integral component of the cell outer membrane. They are hydrolyzed by Phospholipases to a 2-acylglycerophosphocholine and a carboxylate. This compound is expected to be in Cannabis as all living plants are known to produce and metabolize it. PC(18:0/22:0) PC(40:0) Phosphatidylcholine(18:0/22:0) 1-stearoyl-2-behenoyl-sn-glycero-3-phosphocholine Lecithin GPCho(18:0/22:0) Phosphatidylcholine(40:0) 1-octadecanoyl-2-docosanoyl-sn-glycero-3-phosphocholine GPCho(40:0) C48H96NO8P 846.25 845.6874 (2-{[(2R)-2-(docosanoyloxy)-3-(octadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium (2-{[(2R)-2-(docosanoyloxy)-3-(octadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium [H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC InChI=1S/C48H96NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h46H,6-45H2,1-5H3/t46-/m1/s1 XCPRRNDRDMFPPP-YACUFSJGSA-N belongs to the class of organic compounds known as phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage. Phosphatidylcholines Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Aliphatic acyclic compounds Amines Carbonyl compounds Carboxylic acid esters Dialkyl phosphates Dicarboxylic acids and derivatives Fatty acid esters Hydrocarbon derivatives Organic oxides Organic salts Organopnictogen compounds Phosphocholines Tetraalkylammonium salts Aliphatic acyclic compound Alkyl phosphate Amine Carbonyl group Carboxylic acid derivative Carboxylic acid ester Diacylglycero-3-phosphocholine Dialkyl phosphate Dicarboxylic acid or derivatives Fatty acid ester Fatty acyl Hydrocarbon derivative Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organic salt Organonitrogen compound Organooxygen compound Organopnictogen compound Phosphocholine Phosphoric acid ester Quaternary ammonium salt Tetraalkylammonium salt Diacylglycerophosphocholines logp 6.37 ALOGPS logs -7.69 ALOGPS logp 11.67 ChemAxon pka_strongest_acidic 1.86 ChemAxon pka_strongest_basic -6.7 ChemAxon iupac (2-{[(2R)-2-(docosanoyloxy)-3-(octadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium ChemAxon average_mass 846.25 ChemAxon mono_mass 845.6874 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC ChemAxon formula C48H96NO8P ChemAxon inchi InChI=1S/C48H96NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h46H,6-45H2,1-5H3/t46-/m1/s1 ChemAxon inchikey XCPRRNDRDMFPPP-YACUFSJGSA-N ChemAxon polar_surface_area 111.19 ChemAxon refractivity 252.67 ChemAxon polarizability 107.68 ChemAxon rotatable_bond_count 48 ChemAxon acceptor_count 4 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 24766715 24778864 FDB025242