1.0 2016-10-03 18:13:05 UTC 2020-04-22 15:42:46 UTC BMDB0011116 BMDB11116 Phytyl diphosphate Phytyl diphosphoric acid C20H42O7P2 456.4908 456.240576722 {[hydroxy({[(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy})phosphoryl]oxy}phosphonic acid phytyl diphosphate CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\COP(O)(=O)OP(O)(O)=O InChI=1S/C20H42O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h15,17-19H,6-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b20-15+ ITPLBNCCPZSWEU-HMMYKYKNSA-N belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Acyclic diterpenoids Hydrocarbon derivatives Isoprenoid phosphates Monoalkyl phosphates Organic oxides Organic pyrophosphates Organooxygen compounds Acyclic diterpenoid Aliphatic acyclic compound Alkyl phosphate Hydrocarbon derivative Isoprenoid phosphate Monoalkyl phosphate Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organic pyrophosphate Organooxygen compound Phosphoric acid ester Aliphatic acyclic compounds Acyclic diterpenoids polyprenol diphosphate Solid logp 4.80 ALOGPS logs -4.39 ALOGPS logp 6.49 ChemAxon pka_strongest_acidic 1.77 ChemAxon iupac {[hydroxy({[(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy})phosphoryl]oxy}phosphonic acid ChemAxon average_mass 456.4908 ChemAxon mono_mass 456.240576722 ChemAxon smiles CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\COP(O)(=O)OP(O)(O)=O ChemAxon formula C20H42O7P2 ChemAxon inchi InChI=1S/C20H42O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h15,17-19H,6-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b20-15+ ChemAxon inchikey ITPLBNCCPZSWEU-HMMYKYKNSA-N ChemAxon polar_surface_area 113.29 ChemAxon refractivity 117.98 ChemAxon polarizability 49.43 ChemAxon rotatable_bond_count 17 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge -2 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 Specdb::CMs 23952 Specdb::CMs 165414 Specdb::MsMs 319084 Specdb::MsMs 319085 Specdb::MsMs 319086 Specdb::MsMs 366073 Specdb::MsMs 366074 Specdb::MsMs 366075 Specdb::MsMs 2372508 Specdb::MsMs 2372509 Specdb::MsMs 2372510 Specdb::MsMs 2563695 Specdb::MsMs 2563696 Specdb::MsMs 2563697 4444345 5280787 FDB027898 18187 C00007255