1.0 2010-04-08 22:14:02 UTC 2025-11-19 02:15:48 UTC FDB018936 6''-(4-Carboxy-3-hydroxy-3-methylbutanoyl)hyperin Isolated from fruits of Rubus subspecies 6''-(4-Carboxy-3-hydroxy-3-methylbutanoyl)hyperin is found in fruits. 6''-(4-Carboxy-3-hydroxy-3-methylbutanoyl)hyperin 6''-O-(4-Carboxy-3-hydroxy-3-methylbutanoyl)hyperin Quercetin 3-[6''-(3-hydroxy-3-methylglutaryl)galactoside] C27H28O16 608.5016 608.137734848 5-[(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid 5-[(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid 106915-93-9 CC(O)(CC(O)=O)CC(=O)OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C27H28O16/c1-27(39,7-17(32)33)8-18(34)40-9-16-20(35)22(37)23(38)26(42-16)43-25-21(36)19-14(31)5-11(28)6-15(19)41-24(25)10-2-3-12(29)13(30)4-10/h2-6,16,20,22-23,26,28-31,35,37-39H,7-9H2,1H3,(H,32,33) FMMBDZGNMFRGMV-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 Carbonyl compounds Carboxylic acid esters Carboxylic acids Catechols Chromones Dicarboxylic acids and derivatives Fatty acid esters Flavones Heteroaromatic compounds Hydrocarbon derivatives Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Pyranones and derivatives Saccharolipids Secondary alcohols Tertiary 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 Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Catechol Chromone Dicarboxylic acid or derivatives Fatty acid ester Fatty acyl Flavone Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Pyran Pyranone Saccharolipid Secondary alcohol Tertiary alcohol Vinylogous acid logp 0.88 ALOGPS logs -2.85 ALOGPS solubility 8.61e-01 g/l ALOGPS logp -0.23 ChemAxon pka_strongest_acidic 3.75 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 5-[(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid ChemAxon average_mass 608.5016 ChemAxon mono_mass 608.137734848 ChemAxon smiles CC(O)(CC(O)=O)CC(=O)OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O ChemAxon formula C27H28O16 ChemAxon inchi InChI=1S/C27H28O16/c1-27(39,7-17(32)33)8-18(34)40-9-16-20(35)22(37)23(38)26(42-16)43-25-21(36)19-14(31)5-11(28)6-15(19)41-24(25)10-2-3-12(29)13(30)4-10/h2-6,16,20,22-23,26,28-31,35,37-39H,7-9H2,1H3,(H,32,33) ChemAxon inchikey FMMBDZGNMFRGMV-UHFFFAOYSA-N ChemAxon polar_surface_area 270.2 ChemAxon refractivity 139.92 ChemAxon polarizability 56.83 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 15 ChemAxon donor_count 9 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 11840 Specdb::MsMs 11841 Specdb::MsMs 11842 Specdb::MsMs 18512 Specdb::MsMs 18513 Specdb::MsMs 18514 Specdb::MsMs 2326395 Specdb::MsMs 2326396 Specdb::MsMs 2326397 Specdb::MsMs 2613091 Specdb::MsMs 2613092 Specdb::MsMs 2613093 Specdb::CMs 19628 Specdb::CMs 46382 Specdb::CMs 481682 Specdb::CMs 481683 Specdb::CMs 481684 Specdb::CMs 481685 Specdb::CMs 481686 Specdb::CMs 481687 Specdb::CMs 481688 Specdb::CMs 481689 Specdb::CMs 481690 Specdb::CMs 481691 Specdb::CMs 481692 Specdb::CMs 481693 Specdb::CMs 481694 Specdb::CMs 481695 Specdb::CMs 481696 Specdb::CMs 481697 Specdb::CMs 481698 Specdb::CMs 481699 Specdb::CMs 481700 Specdb::CMs 481701 Specdb::CMs 481702 Specdb::CMs 481703 Specdb::CMs 481704 Specdb::NmrOneD 32542 Specdb::NmrOneD 32543 Specdb::NmrOneD 32544 Specdb::NmrOneD 32545 Specdb::NmrOneD 32546 Specdb::NmrOneD 32547 Specdb::NmrOneD 32548 Specdb::NmrOneD 32549 Specdb::NmrOneD 32550 Specdb::NmrOneD 32551 Specdb::NmrOneD 32552 Specdb::NmrOneD 32553 Specdb::NmrOneD 32554 Specdb::NmrOneD 32555 Specdb::NmrOneD 32556 Specdb::NmrOneD 32557 Specdb::NmrOneD 32558 Specdb::NmrOneD 32559 Specdb::NmrOneD 32560 Specdb::NmrOneD 32561 HMDB39373 #<Reference:0x000055ce31d9d050> Fruits Unknown generic Rubus (Blackberry, Raspberry) Type 1 specific Rubus 23216