1.0 2016-10-03 18:22:36 UTC 2020-04-22 15:45:52 UTC BMDB0011669 BMDB11669 6-(N-Acetyl-alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol 6-(N-Acetyl-a-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol 6-(N-Acetyl-α-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol N-Acetyl-D-glucosaminylphosphatidylinositol N-[(2R,3R,4R,5S,6R)-2-{[(1R,2R,3R,4R,5R,6S)-2-({[2,3-bis(acetyloxy)propoxy](hydroxy)phosphoryl}oxy)-3,4,5,6-tetrahydroxycyclohexyl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate C21H36NO18P 621.4802 621.166999865 [2,3-bis(acetyloxy)propoxy]({[(1R,2R,3S,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,5,6-tetrahydroxycyclohexyl]oxy})phosphinic acid 2,3-bis(acetyloxy)propoxy[(1R,2R,3S,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,5,6-tetrahydroxycyclohexyl]oxyphosphinic acid CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OP(O)(=O)OCC(COC(C)=O)OC(C)=O InChI=1S/C21H36NO18P/c1-7(24)22-12-14(28)13(27)11(4-23)38-21(12)39-19-17(31)15(29)16(30)18(32)20(19)40-41(33,34)36-6-10(37-9(3)26)5-35-8(2)25/h10-21,23,27-32H,4-6H2,1-3H3,(H,22,24)(H,33,34)/t10?,11-,12-,13-,14-,15-,16-,17+,18-,19-,20-,21-/m1/s1 PURMXIZHPMUYNW-DDSODLQFSA-N belongs to the class of organic compounds known as phosphatidylinositols. These are glycerophosphoinositols where the glycerol is esterified with two fatty acids. Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoinositols Phosphatidylinositols Acetals Acetamides Carbonyl compounds Carboxylic acid esters Cyclohexanols Dialkyl phosphates Dicarboxylic acids and derivatives Hexoses Hydrocarbon derivatives Inositol phosphates Monosaccharide phosphates N-acyl-alpha-hexosamines O-glycosyl compounds Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary carboxylic acid amides Acetal Acetamide Alcohol Aliphatic heteromonocyclic compound Alkyl phosphate Carbonyl group Carboxamide group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Cyclitol or derivatives Cyclohexanol Diacylglycerophosphoinositol Dialkyl phosphate Dicarboxylic acid or derivatives Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Inositol phosphate Monosaccharide Monosaccharide phosphate N-acyl-alpha-hexosamine O-glycosyl compound Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxane Phosphoric acid ester Polyol Primary alcohol Secondary alcohol Secondary carboxylic acid amide Aliphatic heteromonocyclic compounds Solid logp -1.63 ALOGPS logs -1.50 ALOGPS logp -6 ChemAxon pka_strongest_acidic 1.83 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac [2,3-bis(acetyloxy)propoxy]({[(1R,2R,3S,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,5,6-tetrahydroxycyclohexyl]oxy})phosphinic acid ChemAxon average_mass 621.4802 ChemAxon mono_mass 621.166999865 ChemAxon smiles CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OP(O)(=O)OCC(COC(C)=O)OC(C)=O ChemAxon formula C21H36NO18P ChemAxon inchi InChI=1S/C21H36NO18P/c1-7(24)22-12-14(28)13(27)11(4-23)38-21(12)39-19-17(31)15(29)16(30)18(32)20(19)40-41(33,34)36-6-10(37-9(3)26)5-35-8(2)25/h10-21,23,27-32H,4-6H2,1-3H3,(H,22,24)(H,33,34)/t10?,11-,12-,13-,14-,15-,16-,17+,18-,19-,20-,21-/m1/s1 ChemAxon inchikey PURMXIZHPMUYNW-DDSODLQFSA-N ChemAxon polar_surface_area 297.53 ChemAxon refractivity 125.2 ChemAxon polarizability 55.07 ChemAxon rotatable_bond_count 14 ChemAxon acceptor_count 14 ChemAxon donor_count 9 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 2675449 Specdb::MsMs 2675450 Specdb::MsMs 2675451 Specdb::MsMs 3033770 Specdb::MsMs 3033771 Specdb::MsMs 3033772 Specdb::CMs 39755 Specdb::CMs 544540 Specdb::CMs 544541 Specdb::CMs 544542 Specdb::CMs 544543 Specdb::CMs 544544 Specdb::CMs 544545 Specdb::CMs 544546 Specdb::CMs 544547 Specdb::CMs 544548 Specdb::CMs 544549 Specdb::CMs 544550 Specdb::CMs 544551 Specdb::CMs 544552 Specdb::CMs 544553 Specdb::CMs 544554 Specdb::CMs 544555 Specdb::CMs 544556 Specdb::CMs 544557 Specdb::CMs 544558 Specdb::CMs 544559 Specdb::CMs 544560 Specdb::CMs 544561 Specdb::CMs 544562 Specdb::CMs 544563 Specdb::NmrOneD 93892 Specdb::NmrOneD 93893 Specdb::NmrOneD 93894 Specdb::NmrOneD 93895 Specdb::NmrOneD 93896 Specdb::NmrOneD 93897 Specdb::NmrOneD 93898 Specdb::NmrOneD 93899 Specdb::NmrOneD 93900 Specdb::NmrOneD 93901 Specdb::NmrOneD 93902 Specdb::NmrOneD 93903 Specdb::NmrOneD 93904 Specdb::NmrOneD 93905 Specdb::NmrOneD 93906 Specdb::NmrOneD 93907 Specdb::NmrOneD 93908 Specdb::NmrOneD 93909 Specdb::NmrOneD 93910 Specdb::NmrOneD 93911 35032084 FDB028358 53481019 12194 C01288