1.0 2016-10-03 18:34:21 UTC 2020-04-22 15:49:06 UTC BMDB0012217 BMDB12217 Dodecaprenyl diphosphate all-trans-Dodecaprenyl pyrophosphate all-trans-Dodecaprenyl pyrophosphoric acid Dodecaprenyl diphosphoric acid all-trans-Dodecaprenyl diphosphate all-trans-Dodecaprenyl diphosphoric acid C60H100O7P2 995.3793 994.694428578 [({[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaen-1-yl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid {[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaen-1-yl]oxy(hydroxy)phosphoryl}oxyphosphonic acid CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O InChI=1S/C60H100O7P2/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-66-69(64,65)67-68(61,62)63/h25,27,29,31,33,35,37,39,41,43,45,47H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3,(H,64,65)(H2,61,62,63)/b50-27+,51-29+,52-31+,53-33+,54-35+,55-37+,56-39+,57-41+,58-43+,59-45+,60-47+ WURMRKUXTPWSRM-GNZYJLLNSA-N belongs to the class of organic compounds known as bactoprenol diphosphates. These are polyprenyl compounds consisting of a diphosphate group substituted by a bactoprenyl moiety. Organic compounds Lipids and lipid-like molecules Prenol lipids Polyprenols Bactoprenol diphosphates Hydrocarbon derivatives Isoprenoid phosphates Monoalkyl phosphates Organic oxides Organic pyrophosphates Organooxygen compounds Polyprenyl diphosphates Polyprenyl monophosphates Polyterpenoids Aliphatic acyclic compound Alkyl phosphate Bactoprenol diphosphate Hydrocarbon derivative Isoprenoid phosphate Monoalkyl phosphate Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organic pyrophosphate Organooxygen compound Phosphoric acid ester Polyprenyl diphosphate Polyprenyl monophosphate Polyterpenoid Aliphatic acyclic compounds all-trans-polyprenyl diphosphate Solid logp 9.58 ALOGPS logs -6.42 ALOGPS logp 18.55 ChemAxon pka_strongest_acidic 1.77 ChemAxon iupac [({[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaen-1-yl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid ChemAxon average_mass 995.3793 ChemAxon mono_mass 994.694428578 ChemAxon smiles CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O ChemAxon formula C60H100O7P2 ChemAxon inchi InChI=1S/C60H100O7P2/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-66-69(64,65)67-68(61,62)63/h25,27,29,31,33,35,37,39,41,43,45,47H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3,(H,64,65)(H2,61,62,63)/b50-27+,51-29+,52-31+,53-33+,54-35+,55-37+,56-39+,57-41+,58-43+,59-45+,60-47+ ChemAxon inchikey WURMRKUXTPWSRM-GNZYJLLNSA-N ChemAxon polar_surface_area 113.29 ChemAxon refractivity 310.95 ChemAxon polarizability 124.6 ChemAxon rotatable_bond_count 38 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::MsMs 178962 Specdb::MsMs 178963 Specdb::MsMs 178964 Specdb::MsMs 181287 Specdb::MsMs 181288 Specdb::MsMs 181289 Specdb::MsMs 2266083 Specdb::MsMs 2266084 Specdb::MsMs 2266085 Specdb::MsMs 3076776 Specdb::MsMs 3076777 Specdb::MsMs 3076778 FDB028861 34999496 25246061 84599 CPD-9650