1.0 2010-04-08 22:12:27 UTC 2019-11-26 03:13:17 UTC FDB016464 Isoswertin 2''-rhamnoside Isolated from Avena sativa (coats) and Gnetum africanum. Isoswertin 2''-rhamnoside is found in oat, cereals and cereal products, and green vegetables. 2''-O-Rhamnosylisoswertisin 7-O-Methylvitexin 2''-O-beta-L-rhamnoside Isoswertisin 2''-O-rhamnoside Isoswertisin 2''-rhamnoside C28H32O14 592.5453 592.179205732 8-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one 8-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one 64821-00-7 COC1=C(C2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C2=C(C(O)=C1)C(=O)C=C(O2)C1=CC=C(O)C=C1 InChI=1S/C28H32O14/c1-10-20(33)22(35)24(37)28(39-10)42-27-23(36)21(34)17(9-29)41-26(27)19-16(38-2)8-14(32)18-13(31)7-15(40-25(18)19)11-3-5-12(30)6-4-11/h3-8,10,17,20-24,26-30,32-37H,9H2,1-2H3 HFUYHHROXLKXRR-UHFFFAOYSA-N belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone. Flavonoid 8-C-glycosides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-O-methylated flavonoids Acetals Alkyl aryl ethers Anisoles Benzene and substituted derivatives C-glycosyl compounds Chromones Dialkyl ethers Disaccharides Flavones Heteroaromatic compounds Hydrocarbon derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Polyols Primary alcohols Pyranones and derivatives Secondary alcohols Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-methoxyflavonoid-skeleton Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran C-glycosyl compound Chromone Dialkyl ether Disaccharide Ether Flavone Flavonoid-8-c-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 Phenolic glycoside Polyol Primary alcohol Pyran Pyranone Secondary alcohol Vinylogous acid a small molecule logp -0.07 ALOGPS logs -2.32 ALOGPS solubility 2.85e+00 g/l ALOGPS logp -0.63 ChemAxon pka_strongest_acidic 8.3 ChemAxon pka_strongest_basic -3 ChemAxon iupac 8-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one ChemAxon average_mass 592.5453 ChemAxon mono_mass 592.179205732 ChemAxon smiles COC1=C(C2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C2=C(C(O)=C1)C(=O)C=C(O2)C1=CC=C(O)C=C1 ChemAxon formula C28H32O14 ChemAxon inchi InChI=1S/C28H32O14/c1-10-20(33)22(35)24(37)28(39-10)42-27-23(36)21(34)17(9-29)41-26(27)19-16(38-2)8-14(32)18-13(31)7-15(40-25(18)19)11-3-5-12(30)6-4-11/h3-8,10,17,20-24,26-30,32-37H,9H2,1-2H3 ChemAxon inchikey HFUYHHROXLKXRR-UHFFFAOYSA-N ChemAxon polar_surface_area 225.06 ChemAxon refractivity 141.38 ChemAxon polarizability 57.81 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 14 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 140730 Specdb::NmrOneD 140731 Specdb::NmrOneD 140732 Specdb::NmrOneD 140733 Specdb::NmrOneD 140734 Specdb::NmrOneD 140735 Specdb::NmrOneD 140736 Specdb::NmrOneD 140737 Specdb::NmrOneD 140738 Specdb::NmrOneD 140739 Specdb::NmrOneD 140740 Specdb::NmrOneD 140741 Specdb::NmrOneD 140742 Specdb::NmrOneD 140743 Specdb::NmrOneD 140744 Specdb::NmrOneD 140745 Specdb::NmrOneD 140746 Specdb::NmrOneD 140747 Specdb::NmrOneD 140748 Specdb::NmrOneD 140749 Specdb::MsMs 50472 Specdb::MsMs 50473 Specdb::MsMs 50474 Specdb::MsMs 161520 Specdb::MsMs 161521 Specdb::MsMs 161522 Specdb::MsMs 2828807 Specdb::MsMs 2828808 Specdb::MsMs 2853250 Specdb::MsMs 2853251 Specdb::MsMs 2853252 Specdb::CMs 18028 Specdb::CMs 45374 Specdb::CMs 282907 Specdb::CMs 423337 Specdb::CMs 423338 Specdb::CMs 423339 Specdb::CMs 423340 Specdb::CMs 423341 Specdb::CMs 423342 Specdb::CMs 423343 Specdb::CMs 423344 Specdb::CMs 423345 Specdb::CMs 423346 Specdb::CMs 423347 Specdb::CMs 423348 Specdb::CMs 423349 Specdb::CMs 423350 Specdb::CMs 423351 Specdb::CMs 423352 Specdb::CMs 423353 Specdb::CMs 423354 Specdb::CMs 423355 Specdb::CMs 423356 Specdb::CMs 423357 Specdb::CMs 423358 HMDB37417 #<Reference:0x000055ce31f1c778> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic Green vegetables Unknown generic Oat Type 1 specific Avena sativa 4498