1.0 2010-04-08 22:13:33 UTC 2019-11-26 03:15:49 UTC FDB018182 (3''-Apiosyl-6''-malonyl)astragalin Isolated from Cicer arietinum (chickpea) leaves and stems. (3''-Apiosyl-6''-malonyl)astragalin is found in pulses and green vegetables. (3''-Apiosyl-6''-malonyl)astragalin (3''-O-b-Apiofuranosyl-6''-O-malonyl)astragalin C29H30O18 666.5377 666.143214156 3-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid 3-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid 119067-83-3 OCC1(O)COC(OC2C(O)C(COC(=O)CC(O)=O)OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C2O)C1O InChI=1S/C29H30O18/c30-9-29(41)10-43-28(26(29)40)46-24-20(37)16(8-42-18(36)7-17(34)35)45-27(22(24)39)47-25-21(38)19-14(33)5-13(32)6-15(19)44-23(25)11-1-3-12(31)4-2-11/h1-6,16,20,22,24,26-28,30-33,37,39-41H,7-10H2,(H,34,35) OQHJOYJQTQSHRY-UHFFFAOYSA-N belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Flavonoid-3-O-glycosides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aromatic heteropolycyclic compounds 1,3-dicarbonyl compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals Benzene and substituted derivatives Carboxylic acid esters Carboxylic acids Chromones Dicarboxylic acids and derivatives Disaccharides Flavones Heteroaromatic compounds Hydrocarbon derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Primary alcohols Pyranones and derivatives Secondary alcohols Tertiary alcohols Tetrahydrofurans Vinylogous acids 1,3-dicarbonyl compound 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Chromone Dicarboxylic acid or derivatives Disaccharide Flavone Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Primary alcohol Pyran Pyranone Secondary alcohol Tertiary alcohol Tetrahydrofuran Vinylogous acid logp 0.56 ALOGPS logs -2.63 ALOGPS solubility 1.55e+00 g/l ALOGPS logp -0.78 ChemAxon pka_strongest_acidic 3.41 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 3-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid ChemAxon average_mass 666.5377 ChemAxon mono_mass 666.143214156 ChemAxon smiles OCC1(O)COC(OC2C(O)C(COC(=O)CC(O)=O)OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C2O)C1O ChemAxon formula C29H30O18 ChemAxon inchi InChI=1S/C29H30O18/c30-9-29(41)10-43-28(26(29)40)46-24-20(37)16(8-42-18(36)7-17(34)35)45-27(22(24)39)47-25-21(38)19-14(33)5-13(32)6-15(19)44-23(25)11-1-3-12(31)4-2-11/h1-6,16,20,22,24,26-28,30-33,37,39-41H,7-10H2,(H,34,35) ChemAxon inchikey OQHJOYJQTQSHRY-UHFFFAOYSA-N ChemAxon polar_surface_area 288.66 ChemAxon refractivity 149.46 ChemAxon polarizability 62.19 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 17 ChemAxon donor_count 9 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10785 Specdb::CMs 685379 Specdb::CMs 685380 Specdb::CMs 685381 Specdb::CMs 685382 Specdb::CMs 685383 Specdb::CMs 685384 Specdb::CMs 685385 Specdb::CMs 685386 Specdb::CMs 685387 Specdb::CMs 685388 Specdb::CMs 685389 Specdb::CMs 685390 Specdb::CMs 685391 Specdb::CMs 685392 Specdb::CMs 685393 Specdb::CMs 685394 Specdb::CMs 685395 Specdb::CMs 685396 Specdb::CMs 685397 Specdb::CMs 685398 Specdb::CMs 685399 Specdb::CMs 685400 Specdb::CMs 685401 Specdb::CMs 685402 Specdb::NmrOneD 29202 Specdb::NmrOneD 29203 Specdb::NmrOneD 29204 Specdb::NmrOneD 29205 Specdb::NmrOneD 29206 Specdb::NmrOneD 29207 Specdb::NmrOneD 29208 Specdb::NmrOneD 29209 Specdb::NmrOneD 29210 Specdb::NmrOneD 29211 Specdb::NmrOneD 29212 Specdb::NmrOneD 29213 Specdb::NmrOneD 29214 Specdb::NmrOneD 29215 Specdb::NmrOneD 29216 Specdb::NmrOneD 29217 Specdb::NmrOneD 29218 Specdb::NmrOneD 29219 Specdb::NmrOneD 29220 Specdb::NmrOneD 29221 Specdb::MsMs 47199 Specdb::MsMs 47200 Specdb::MsMs 47201 Specdb::MsMs 173553 Specdb::MsMs 173554 Specdb::MsMs 173555 Specdb::MsMs 2404388 Specdb::MsMs 2404389 Specdb::MsMs 2404390 Specdb::MsMs 2534658 Specdb::MsMs 2534659 Specdb::MsMs 2534660 HMDB38765 #<Reference:0x000055ce32212310> Green vegetables Unknown generic Pulses Unknown generic