1.0 2010-04-08 22:12:50 UTC 2019-11-26 03:14:12 UTC FDB017096 Quercetin 3-neohesperidoside Isolated from some Solanum subspecies Quercetin 3-neohesperidoside is found in soy bean, potato, and corn. Calendoflavobioside Q-rha-gal Quercetin 3-neohesperidoside C27H30O16 610.5175 610.153384912 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one 32453-36-4 CC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C27H30O16/c1-8-17(33)20(36)22(38)26(39-8)43-25-21(37)18(34)15(7-28)41-27(25)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3 FYBMGZSDYDNBFX-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 7-hydroxyflavonoids Acetals Benzene and substituted derivatives Catechols Chromones Disaccharides Flavones Heteroaromatic compounds Hydrocarbon derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols 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 7-hydroxyflavonoid Acetal Alcohol Aromatic heteropolycyclic compound Benzenoid Benzopyran Catechol Chromone 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 Polyol Pyran Pyranone Secondary alcohol Vinylogous acid logp 0.15 ALOGPS logs -2.11 ALOGPS solubility 4.78e+00 g/l ALOGPS logp -0.87 ChemAxon pka_strongest_acidic 6.43 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one ChemAxon average_mass 610.5175 ChemAxon mono_mass 610.153384912 ChemAxon smiles CC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O ChemAxon formula C27H30O16 ChemAxon inchi InChI=1S/C27H30O16/c1-8-17(33)20(36)22(38)26(39-8)43-25-21(37)18(34)15(7-28)41-27(25)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3 ChemAxon inchikey FYBMGZSDYDNBFX-UHFFFAOYSA-N ChemAxon polar_surface_area 265.52 ChemAxon refractivity 140.15 ChemAxon polarizability 57.82 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 16 ChemAxon donor_count 10 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 23662 Specdb::NmrOneD 23663 Specdb::NmrOneD 23664 Specdb::NmrOneD 23665 Specdb::NmrOneD 23666 Specdb::NmrOneD 23667 Specdb::NmrOneD 23668 Specdb::NmrOneD 23669 Specdb::NmrOneD 23670 Specdb::NmrOneD 23671 Specdb::NmrOneD 23672 Specdb::NmrOneD 23673 Specdb::NmrOneD 23674 Specdb::NmrOneD 23675 Specdb::NmrOneD 23676 Specdb::NmrOneD 23677 Specdb::NmrOneD 23678 Specdb::NmrOneD 23679 Specdb::NmrOneD 23680 Specdb::NmrOneD 23681 Specdb::MsMs 13127 Specdb::MsMs 13128 Specdb::MsMs 13129 Specdb::MsMs 19799 Specdb::MsMs 19800 Specdb::MsMs 19801 Specdb::MsMs 2702427 Specdb::MsMs 2702428 Specdb::MsMs 2702429 Specdb::MsMs 3007037 Specdb::MsMs 3007038 Specdb::MsMs 3007039 Specdb::CMs 45596 Specdb::CMs 73049 Specdb::CMs 505447 Specdb::CMs 505448 Specdb::CMs 505449 Specdb::CMs 505450 Specdb::CMs 505451 Specdb::CMs 505452 Specdb::CMs 505453 Specdb::CMs 505454 Specdb::CMs 505455 Specdb::CMs 505456 Specdb::CMs 505457 Specdb::CMs 505458 Specdb::CMs 505459 Specdb::CMs 505460 Specdb::CMs 505461 Specdb::CMs 505462 Specdb::CMs 505463 Specdb::CMs 505464 Specdb::CMs 505465 Specdb::CMs 505466 Specdb::CMs 505467 Specdb::CMs 505468 Specdb::CMs 505469 HMDB37933 #<Reference:0x000055ce31f84c10> Corn Type 1 specific Zea mays 4577 Potato Type 1 specific Solanum tuberosum 4113 Soy bean Type 1 specific Glycine max 3847