1.0 2010-04-08 22:12:33 UTC 2025-11-19 01:48:46 UTC FDB016623 Patuletin 3-gentiobioside Isolated from spinach (Spinacea oleracea) leaves. Patuletin 3-gentiobioside is found in cauliflower and green vegetables. Patuletin 3-gentiobioside C28H32O18 656.5429 656.15886422 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one 101021-28-7 COC1=C(O)C2=C(OC(C3=CC(O)=C(O)C=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C2=O)C=C1O InChI=1S/C28H32O18/c1-41-25-11(32)5-12-15(18(25)35)19(36)26(24(43-12)8-2-3-9(30)10(31)4-8)46-28-23(40)21(38)17(34)14(45-28)7-42-27-22(39)20(37)16(33)13(6-29)44-27/h2-5,13-14,16-17,20-23,27-35,37-40H,6-7H2,1H3 WRDDFOFFQDOVRV-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-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 6-O-methylated flavonoids 7-hydroxyflavonoids Acetals Alkyl aryl ethers Anisoles Benzene and substituted derivatives Catechols Chromones Disaccharides Flavones Heteroaromatic compounds Hydrocarbon derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Pyranones and derivatives Secondary alcohols Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 6-methoxyflavonoid-skeleton 7-hydroxyflavonoid Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Catechol Chromone Disaccharide Ether 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 Polyol Primary alcohol Pyran Pyranone Secondary alcohol Vinylogous acid logp -0.38 ALOGPS logs -2.11 ALOGPS solubility 5.13e+00 g/l ALOGPS melting_point Mp 220-222° logp -2.1 ChemAxon pka_strongest_acidic 6.95 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one ChemAxon average_mass 656.5429 ChemAxon mono_mass 656.15886422 ChemAxon smiles COC1=C(O)C2=C(OC(C3=CC(O)=C(O)C=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C2=O)C=C1O ChemAxon formula C28H32O18 ChemAxon inchi InChI=1S/C28H32O18/c1-41-25-11(32)5-12-15(18(25)35)19(36)26(24(43-12)8-2-3-9(30)10(31)4-8)46-28-23(40)21(38)17(34)14(45-28)7-42-27-22(39)20(37)16(33)13(6-29)44-27/h2-5,13-14,16-17,20-23,27-35,37-40H,6-7H2,1H3 ChemAxon inchikey WRDDFOFFQDOVRV-UHFFFAOYSA-N ChemAxon polar_surface_area 294.98 ChemAxon refractivity 148.15 ChemAxon polarizability 61.63 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 18 ChemAxon donor_count 11 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 141590 Specdb::NmrOneD 141591 Specdb::NmrOneD 141592 Specdb::NmrOneD 141593 Specdb::NmrOneD 141594 Specdb::NmrOneD 141595 Specdb::NmrOneD 141596 Specdb::NmrOneD 141597 Specdb::NmrOneD 141598 Specdb::NmrOneD 141599 Specdb::NmrOneD 141600 Specdb::NmrOneD 141601 Specdb::NmrOneD 141602 Specdb::NmrOneD 141603 Specdb::NmrOneD 141604 Specdb::NmrOneD 141605 Specdb::NmrOneD 141606 Specdb::NmrOneD 141607 Specdb::NmrOneD 141608 Specdb::NmrOneD 141609 Specdb::MsMs 54369 Specdb::MsMs 54370 Specdb::MsMs 54371 Specdb::MsMs 154677 Specdb::MsMs 154678 Specdb::MsMs 154679 Specdb::MsMs 2238006 Specdb::MsMs 2239549 Specdb::MsMs 2275875 Specdb::MsMs 2275876 Specdb::MsMs 2275877 Specdb::MsMs 3093547 Specdb::MsMs 3093548 Specdb::MsMs 3093549 Specdb::CMs 16068 Specdb::CMs 655925 Specdb::CMs 655926 Specdb::CMs 655927 Specdb::CMs 655928 Specdb::CMs 655929 Specdb::CMs 655930 Specdb::CMs 655931 Specdb::CMs 655932 Specdb::CMs 655933 Specdb::CMs 655934 Specdb::CMs 655935 Specdb::CMs 655936 Specdb::CMs 655937 Specdb::CMs 655938 Specdb::CMs 655939 Specdb::CMs 655940 Specdb::CMs 655941 Specdb::CMs 655942 Specdb::CMs 655943 Specdb::CMs 655944 Specdb::CMs 655945 Specdb::CMs 655946 Specdb::CMs 655947 Specdb::CMs 655948 HMDB37541 #<Reference:0x000055ce31722b08> Cauliflower Type 1 specific Brassica oleracea var. botrytis 3715 Green vegetables Unknown generic