1.0 2020-03-30 20:20:51 UTC 2020-11-18 16:38:06 UTC CDB003084 PE-NMe(18:1(9Z)/20:1(13Z)) This compound is expected to be in Cannabis as all living plants are known to produce and metabolize it. {2-[(13Z)-icos-13-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy}[2-(methylamino)ethoxy]phosphinate C44H84NO8P 786.13 785.5935 {2-[(13Z)-icos-13-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy}[2-(methylamino)ethoxy]phosphinic acid 2-[(13Z)-icos-13-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy(2-(methylamino)ethoxy)phosphinic acid [H]C(COC(=O)CCCCCCC\C=C/CCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCC\C=C/CCCCCC InChI=1S/C44H84NO8P/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45-3)40-50-43(46)36-34-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2/h14,16,19,22,42,45H,4-13,15,17-18,20-21,23-41H2,1-3H3,(H,48,49)/b16-14-,22-19- CSICMEHDBDIKMB-PQNWWDIASA-N belongs to the class of organic compounds known as monomethylphosphatidylethanolamines. These are lipids with a structure containing a glycerol moiety linked at its terminal C3 atom to a N-methylphosphoethanolamine group, and at its C1 and C2 terminal atoms by an acyl group. Monomethylphosphatidylethanolamines Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Aliphatic acyclic compounds Amino acids and derivatives Carbonyl compounds Carboxylic acid esters Dialkyl phosphates Dialkylamines Dicarboxylic acids and derivatives Fatty acid esters Hydrocarbon derivatives Organic oxides Organopnictogen compounds Phosphoethanolamines Aliphatic acyclic compound Alkyl phosphate Amine Amino acid or derivatives Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dialkyl phosphate Dicarboxylic acid or derivatives Fatty acid ester Fatty acyl Hydrocarbon derivative Monomethylphosphatidylethanolamine Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organonitrogen compound Organooxygen compound Organopnictogen compound Phosphoethanolamine Phosphoric acid ester Secondary aliphatic amine Secondary amine logp 9.23 ALOGPS logs -7.32 ALOGPS logp 12.62 ChemAxon pka_strongest_acidic 1.86 ChemAxon pka_strongest_basic 10.05 ChemAxon iupac {2-[(13Z)-icos-13-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy}[2-(methylamino)ethoxy]phosphinic acid ChemAxon average_mass 786.13 ChemAxon mono_mass 785.5935 ChemAxon smiles [H]C(COC(=O)CCCCCCC\C=C/CCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCC\C=C/CCCCCC ChemAxon formula C44H84NO8P ChemAxon inchi InChI=1S/C44H84NO8P/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45-3)40-50-43(46)36-34-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2/h14,16,19,22,42,45H,4-13,15,17-18,20-21,23-41H2,1-3H3,(H,48,49)/b16-14-,22-19- ChemAxon inchikey CSICMEHDBDIKMB-PQNWWDIASA-N ChemAxon polar_surface_area 120.39 ChemAxon refractivity 225.62 ChemAxon polarizability 97.83 ChemAxon rotatable_bond_count 44 ChemAxon acceptor_count 5 ChemAxon donor_count 2 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 FDB095523