1.0 2010-04-08 22:15:41 UTC 2019-11-26 03:20:20 UTC FDB021413 Kaempferol 3-neohesperidoside 7-(2''-p-coumaroylglucoside) Constituent of Allium ursinum (ramsons). Kaempferol 3-neohesperidoside 7-(2''-p-coumaroylglucoside) is found in onion-family vegetables. C42H46O22 902.8014 902.248073156 2-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 2-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate CC1OC(OC2C(OC3=C(OC4=CC(OC5OC(CO)C(O)C(O)C5OC(=O)\C=C\C5=CC=C(O)C=C5)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)OC(CO)C(O)C2O)C(O)C(O)C1O InChI=1S/C42H46O22/c1-16-28(49)32(53)35(56)40(57-16)64-39-34(55)30(51)25(15-44)61-42(39)63-37-31(52)27-22(47)12-21(13-23(27)59-36(37)18-5-9-20(46)10-6-18)58-41-38(33(54)29(50)24(14-43)60-41)62-26(48)11-4-17-2-7-19(45)8-3-17/h2-13,16,24-25,28-30,32-35,38-47,49-51,53-56H,14-15H2,1H3/b11-4+ UDSPVVBVMAWQTL-NYYWCZLTSA-N belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Flavonoid-7-O-glycosides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 4'-hydroxyflavonoids 5-hydroxyflavonoids Acetals Carbonyl compounds Chromones Cinnamic acid esters Coumaric acid esters Coumaric acids and derivatives Disaccharides Enoate esters Fatty acid esters Flavones Flavonoid-3-O-glycosides Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Polyols Primary alcohols Pyranones and derivatives Secondary alcohols Styrenes Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 4'-hydroxyflavonoid 5-hydroxyflavonoid Acetal Alcohol Alpha,beta-unsaturated carboxylic ester Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid derivative Carboxylic acid ester Chromone Cinnamic acid ester Cinnamic acid or derivatives Coumaric acid ester Coumaric acid or derivatives Disaccharide Enoate ester Fatty acid ester Fatty acyl Flavone Flavonoid-3-o-glycoside Flavonoid-7-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxycinnamic acid or derivatives Hydroxyflavonoid Monocarboxylic acid or derivatives Monocyclic benzene moiety O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenolic glycoside Polyol Primary alcohol Pyran Pyranone Secondary alcohol Styrene Vinylogous acid logp 1.06 ALOGPS logs -2.95 ALOGPS solubility 1.02e+00 g/l ALOGPS logp -0.1 ChemAxon pka_strongest_acidic 8.08 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 2-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate ChemAxon average_mass 902.8014 ChemAxon mono_mass 902.248073156 ChemAxon smiles CC1OC(OC2C(OC3=C(OC4=CC(OC5OC(CO)C(O)C(O)C5OC(=O)\C=C\C5=CC=C(O)C=C5)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)OC(CO)C(O)C2O)C(O)C(O)C1O ChemAxon formula C42H46O22 ChemAxon inchi InChI=1S/C42H46O22/c1-16-28(49)32(53)35(56)40(57-16)64-39-34(55)30(51)25(15-44)61-42(39)63-37-31(52)27-22(47)12-21(13-23(27)59-36(37)18-5-9-20(46)10-6-18)58-41-38(33(54)29(50)24(14-43)60-41)62-26(48)11-4-17-2-7-19(45)8-3-17/h2-13,16,24-25,28-30,32-35,38-47,49-51,53-56H,14-15H2,1H3/b11-4+ ChemAxon inchikey UDSPVVBVMAWQTL-NYYWCZLTSA-N ChemAxon polar_surface_area 350.74 ChemAxon refractivity 211.86 ChemAxon polarizability 88.79 ChemAxon rotatable_bond_count 13 ChemAxon acceptor_count 21 ChemAxon donor_count 12 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 311614 Specdb::MsMs 311615 Specdb::MsMs 311616 Specdb::MsMs 356665 Specdb::MsMs 356666 Specdb::MsMs 356667 Specdb::MsMs 2408045 Specdb::MsMs 2408046 Specdb::MsMs 2408047 Specdb::MsMs 2553847 Specdb::MsMs 2553848 Specdb::MsMs 2553849 Specdb::NmrOneD 46762 Specdb::NmrOneD 46763 Specdb::NmrOneD 46764 Specdb::NmrOneD 46765 Specdb::NmrOneD 46766 Specdb::NmrOneD 46767 Specdb::NmrOneD 46768 Specdb::NmrOneD 46769 Specdb::NmrOneD 46770 Specdb::NmrOneD 46771 Specdb::NmrOneD 46772 Specdb::NmrOneD 46773 Specdb::NmrOneD 46774 Specdb::NmrOneD 46775 Specdb::NmrOneD 46776 Specdb::NmrOneD 46777 Specdb::NmrOneD 46778 Specdb::NmrOneD 46779 Specdb::NmrOneD 46780 Specdb::NmrOneD 46781 HMDB41456 #<Reference:0x000055ce30fadfd0> Garden onion Type 1 specific Allium cepa 4679 Garden onion (var.) Type 1 specific Allium cepa var. cepa 4679 Green onion Type 1 Onion-family vegetables Unknown generic Red onion Type 1 Welsh onion Type 1 specific Allium fistulosum 35875