1.0 2010-04-08 22:12:29 UTC 2019-11-26 03:13:24 UTC FDB016535 Spinacetin 3-rutinoside Isolated from Artemisia absinthium (wormwood). Spinacetin 3-rutinoside is found in herbs and spices. Spinacetin 3-rutinoside C29H34O17 654.5701 654.179599662 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]chromen-4-one COC1=CC(=CC=C1O)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O InChI=1S/C29H34O17/c1-9-17(32)21(36)23(38)28(43-9)42-8-15-18(33)22(37)24(39)29(45-15)46-27-20(35)16-14(7-12(31)26(41-3)19(16)34)44-25(27)10-4-5-11(30)13(6-10)40-2/h4-7,9,15,17-18,21-24,28-34,36-39H,8H2,1-3H3 GYMVARJSAYZGSZ-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'-O-methylated flavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 6-O-methylated flavonoids 7-hydroxyflavonoids Acetals Alkyl aryl ethers Anisoles Chromones Disaccharides Flavones Heteroaromatic compounds Hydrocarbon derivatives Methoxybenzenes Methoxyphenols O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenoxy compounds Polyols Pyranones and derivatives Secondary alcohols Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3p-methoxyflavonoid-skeleton 4'-hydroxyflavonoid 5-hydroxyflavonoid 6-methoxyflavonoid-skeleton 7-hydroxyflavonoid Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Chromone Disaccharide Ether Flavone Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Methoxybenzene Methoxyphenol Monocyclic benzene moiety O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenoxy compound Polyol Pyran Pyranone Secondary alcohol Vinylogous acid logp 0.28 ALOGPS logs -2.40 ALOGPS solubility 2.62e+00 g/l ALOGPS logp -0.88 ChemAxon pka_strongest_acidic 6.96 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one ChemAxon average_mass 654.5701 ChemAxon mono_mass 654.179599662 ChemAxon smiles COC1=CC(=CC=C1O)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O ChemAxon formula C29H34O17 ChemAxon inchi InChI=1S/C29H34O17/c1-9-17(32)21(36)23(38)28(43-9)42-8-15-18(33)22(37)24(39)29(45-15)46-27-20(35)16-14(7-12(31)26(41-3)19(16)34)44-25(27)10-4-5-11(30)13(6-10)40-2/h4-7,9,15,17-18,21-24,28-34,36-39H,8H2,1-3H3 ChemAxon inchikey GYMVARJSAYZGSZ-UHFFFAOYSA-N ChemAxon polar_surface_area 263.75 ChemAxon refractivity 151.09 ChemAxon polarizability 63.1 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 17 ChemAxon donor_count 9 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 23578 Specdb::CMs 649990 Specdb::CMs 649991 Specdb::CMs 649992 Specdb::CMs 649993 Specdb::CMs 649994 Specdb::CMs 649995 Specdb::CMs 649996 Specdb::CMs 649997 Specdb::CMs 649998 Specdb::CMs 649999 Specdb::CMs 650000 Specdb::CMs 650001 Specdb::CMs 650002 Specdb::CMs 650003 Specdb::CMs 650004 Specdb::CMs 650005 Specdb::CMs 650006 Specdb::CMs 650007 Specdb::CMs 650008 Specdb::CMs 650009 Specdb::CMs 650010 Specdb::CMs 650011 Specdb::CMs 650012 Specdb::CMs 650013 Specdb::NmrOneD 141230 Specdb::NmrOneD 141231 Specdb::NmrOneD 141232 Specdb::NmrOneD 141233 Specdb::NmrOneD 141234 Specdb::NmrOneD 141235 Specdb::NmrOneD 141236 Specdb::NmrOneD 141237 Specdb::NmrOneD 141238 Specdb::NmrOneD 141239 Specdb::NmrOneD 141240 Specdb::NmrOneD 141241 Specdb::NmrOneD 141242 Specdb::NmrOneD 141243 Specdb::NmrOneD 141244 Specdb::NmrOneD 141245 Specdb::NmrOneD 141246 Specdb::NmrOneD 141247 Specdb::NmrOneD 141248 Specdb::NmrOneD 141249 Specdb::MsMs 55518 Specdb::MsMs 55519 Specdb::MsMs 55520 Specdb::MsMs 110682 Specdb::MsMs 110683 Specdb::MsMs 110684 Specdb::MsMs 2676957 Specdb::MsMs 2676958 Specdb::MsMs 2676959 Specdb::MsMs 3028374 Specdb::MsMs 3028375 Specdb::MsMs 3028376 HMDB37470 #<Reference:0x000055ce32109040> Herbs and Spices Unknown generic