1.0 2010-04-08 22:12:36 UTC 2019-11-26 03:13:40 UTC FDB016714 6''-Malonylapiin Isolated from parsley. 6''-Malonylapiin is found in herbs and spices. 6''-Malonylapiin C29H30O17 650.5383 650.148299534 3-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]-3-oxopropanoic acid 3-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl)methoxy]-3-oxopropanoic acid 60478-75-3 OCC1(O)COC(OC2C(O)C(O)C(COC(=O)CC(O)=O)OC2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C1O InChI=1S/C29H30O17/c30-10-29(40)11-42-28(26(29)39)46-25-24(38)23(37)19(9-41-21(36)8-20(34)35)45-27(25)43-14-5-15(32)22-16(33)7-17(44-18(22)6-14)12-1-3-13(31)4-2-12/h1-7,19,23-28,30-32,37-40H,8-11H2,(H,34,35) JNAHTYWPEQLJRT-UHFFFAOYSA-N belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Phenolic glycosides Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aromatic heteromonocyclic compounds Acetals Alkyl aryl ethers Anisoles Disaccharides Hydrocarbon derivatives Methoxybenzenes O-glycosyl compounds Oxacyclic compounds Oxanes Phenoxy compounds Polyols Primary alcohols Secondary alcohols Tetrahydrofurans Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteromonocyclic compound Benzenoid Disaccharide Ether Hydrocarbon derivative Methoxybenzene Monocyclic benzene moiety O-glycosyl compound Organoheterocyclic compound Oxacycle Oxane Phenol ether Phenolic glycoside Phenoxy compound Polyol Primary alcohol Secondary alcohol Tetrahydrofuran logp 0.58 ALOGPS logs -2.90 ALOGPS solubility 8.24e-01 g/l ALOGPS logp -0.5 ChemAxon pka_strongest_acidic 3.37 ChemAxon pka_strongest_basic -3.1 ChemAxon iupac 3-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]-3-oxopropanoic acid ChemAxon average_mass 650.5383 ChemAxon mono_mass 650.148299534 ChemAxon smiles OCC1(O)COC(OC2C(O)C(O)C(COC(=O)CC(O)=O)OC2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C1O ChemAxon formula C29H30O17 ChemAxon inchi InChI=1S/C29H30O17/c30-10-29(40)11-42-28(26(29)39)46-25-24(38)23(37)19(9-41-21(36)8-20(34)35)45-27(25)43-14-5-15(32)22-16(33)7-17(44-18(22)6-14)12-1-3-13(31)4-2-12/h1-7,19,23-28,30-32,37-40H,8-11H2,(H,34,35) ChemAxon inchikey JNAHTYWPEQLJRT-UHFFFAOYSA-N ChemAxon polar_surface_area 268.43 ChemAxon refractivity 147.22 ChemAxon polarizability 61.75 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 16 ChemAxon donor_count 8 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 53391 Specdb::MsMs 53392 Specdb::MsMs 53393 Specdb::MsMs 111129 Specdb::MsMs 111130 Specdb::MsMs 111131 Specdb::MsMs 2473001 Specdb::MsMs 2473002 Specdb::MsMs 2473003 Specdb::MsMs 2488872 Specdb::MsMs 2488873 Specdb::MsMs 2488874 Specdb::NmrOneD 22322 Specdb::NmrOneD 22323 Specdb::NmrOneD 22324 Specdb::NmrOneD 22325 Specdb::NmrOneD 22326 Specdb::NmrOneD 22327 Specdb::NmrOneD 22328 Specdb::NmrOneD 22329 Specdb::NmrOneD 22330 Specdb::NmrOneD 22331 Specdb::NmrOneD 22332 Specdb::NmrOneD 22333 Specdb::NmrOneD 22334 Specdb::NmrOneD 22335 Specdb::NmrOneD 22336 Specdb::NmrOneD 22337 Specdb::NmrOneD 22338 Specdb::NmrOneD 22339 Specdb::NmrOneD 22340 Specdb::NmrOneD 22341 Specdb::CMs 22146 Specdb::CMs 643206 Specdb::CMs 643207 Specdb::CMs 643208 Specdb::CMs 643209 Specdb::CMs 643210 Specdb::CMs 643211 Specdb::CMs 643212 Specdb::CMs 643213 Specdb::CMs 643214 Specdb::CMs 643215 Specdb::CMs 643216 Specdb::CMs 643217 Specdb::CMs 643218 Specdb::CMs 643219 Specdb::CMs 643220 Specdb::CMs 643221 Specdb::CMs 643222 Specdb::CMs 643223 Specdb::CMs 643224 Specdb::CMs 643225 Specdb::CMs 643226 Specdb::CMs 643227 Specdb::CMs 643228 Specdb::CMs 643229 HMDB37601 #<Reference:0x000055ce2ec37c90> Herbs and Spices Unknown generic