1.0 2010-04-08 22:06:32 UTC 2019-11-26 03:00:22 UTC FDB005118 Heptulose Heptulose-2-phosphate, also known as 1-deoxygluco-heptulose 2-phosphate, is a member of the class of compounds known as monosaccharide phosphates. Monosaccharide phosphates are monosaccharides comprising a phosphated group linked to the carbohydrate unit. Heptulose-2-phosphate is soluble (in water) and a moderately acidic compound (based on its pKa). Heptulose-2-phosphate can be found in garden tomato (variety) and sweet orange, which makes heptulose-2-phosphate a potential biomarker for the consumption of these food products. . 1-Deoxy-D-gluco-heptulose 2-phosphate 1-Deoxygluco-heptulose 2-phosphate 6gpb D-altro-Heptulose 1,7-biphosphate D-Sedoheptulose 1,7-bisphosphate Heptulose 2-phosphate Heptulose-2-P HEPTULOSE-2-PHOSPHATE C7H15O9P 274.1624 274.04536859 {[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methyloxan-2-yl]oxy}phosphonic acid heptulose-2-phosphate 815-91-8 C[C@]1(OP(O)(O)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C7H15O9P/c1-7(16-17(12,13)14)6(11)5(10)4(9)3(2-8)15-7/h3-6,8-11H,2H2,1H3,(H2,12,13,14)/t3-,4-,5+,6-,7-/m1/s1 QZBAZODTRUGOQS-XUUWZHRGSA-N belongs to the class of organic compounds known as monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit. Monosaccharide phosphates Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aliphatic heteromonocyclic compounds Hexoses Hydrocarbon derivatives Monoalkyl phosphates Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Alcohol Aliphatic heteromonocyclic compound Alkyl phosphate Hexose monosaccharide Hydrocarbon derivative Monoalkyl phosphate Monosaccharide phosphate Organic oxide Organic phosphoric acid derivative Organoheterocyclic compound Oxacycle Oxane Phosphoric acid ester Polyol Primary alcohol Secondary alcohol logp -2.08 ALOGPS logs -0.94 ALOGPS solubility 3.18e+01 g/l ALOGPS logp -2.8 ChemAxon pka_strongest_acidic 1.15 ChemAxon pka_strongest_basic -3 ChemAxon iupac {[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methyloxan-2-yl]oxy}phosphonic acid ChemAxon average_mass 274.1624 ChemAxon mono_mass 274.04536859 ChemAxon smiles C[C@]1(OP(O)(O)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ChemAxon formula C7H15O9P ChemAxon inchi InChI=1S/C7H15O9P/c1-7(16-17(12,13)14)6(11)5(10)4(9)3(2-8)15-7/h3-6,8-11H,2H2,1H3,(H2,12,13,14)/t3-,4-,5+,6-,7-/m1/s1 ChemAxon inchikey QZBAZODTRUGOQS-XUUWZHRGSA-N ChemAxon polar_surface_area 156.91 ChemAxon refractivity 51.82 ChemAxon polarizability 22.39 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 8 ChemAxon donor_count 6 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 94668 Specdb::MsMs 94669 Specdb::MsMs 94670 Specdb::MsMs 158739 Specdb::MsMs 158740 Specdb::MsMs 158741 Specdb::MsMs 3601379 Specdb::MsMs 3601380 Specdb::MsMs 3601381 Specdb::MsMs 3601382 Specdb::MsMs 3601383 Specdb::MsMs 3601384 17969 Garden tomato (var.) Type 1 specific Solanum lycopersicum var. lycopersicum 397755 Sweet orange Type 1 specific Citrus sinensis 2711