1.0 2010-04-08 22:12:29 UTC 2025-11-19 01:47:47 UTC FDB016534 Spinacetin 3-gentiobioside Isolated from spinach (Spinacia oleracea). Spinacetin 3-gentiobioside is found in green vegetables and spinach. Spinacetin 3-gentiobioside Spinacetin 3-O-beta-D-glucopyranosyl(1->6)-beta-D-glucopyranoside Spinacetin 3-O-glucosyl-(1->6)-glucoside C29H34O18 670.5695 670.174514284 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-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 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-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 101021-29-8 COC1=CC(=CC=C1O)C1=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O InChI=1S/C29H34O18/c1-41-12-5-9(3-4-10(12)31)25-27(20(36)16-13(44-25)6-11(32)26(42-2)19(16)35)47-29-24(40)22(38)18(34)15(46-29)8-43-28-23(39)21(37)17(33)14(7-30)45-28/h3-6,14-15,17-18,21-24,28-35,37-40H,7-8H2,1-2H3 ZZNVCZGRNCQHCQ-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 Primary alcohols 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 Primary alcohol Pyran Pyranone Secondary alcohol Vinylogous acid logp -0.31 ALOGPS logs -2.25 ALOGPS solubility 3.76e+00 g/l ALOGPS melting_point Mp 192-194° logp -1.9 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-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one ChemAxon average_mass 670.5695 ChemAxon mono_mass 670.174514284 ChemAxon smiles COC1=CC(=CC=C1O)C1=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O ChemAxon formula C29H34O18 ChemAxon inchi InChI=1S/C29H34O18/c1-41-12-5-9(3-4-10(12)31)25-27(20(36)16-13(44-25)6-11(32)26(42-2)19(16)35)47-29-24(40)22(38)18(34)15(46-29)8-43-28-23(39)21(37)17(33)14(7-30)45-28/h3-6,14-15,17-18,21-24,28-35,37-40H,7-8H2,1-2H3 ChemAxon inchikey ZZNVCZGRNCQHCQ-UHFFFAOYSA-N ChemAxon polar_surface_area 283.98 ChemAxon refractivity 152.63 ChemAxon polarizability 64.12 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 18 ChemAxon donor_count 10 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 16097 Specdb::CMs 701771 Specdb::CMs 701772 Specdb::CMs 701773 Specdb::CMs 701774 Specdb::CMs 701775 Specdb::CMs 701776 Specdb::CMs 701777 Specdb::CMs 701778 Specdb::CMs 701779 Specdb::CMs 701780 Specdb::CMs 701781 Specdb::CMs 701782 Specdb::CMs 701783 Specdb::CMs 701784 Specdb::CMs 701785 Specdb::CMs 701786 Specdb::CMs 701787 Specdb::CMs 701788 Specdb::CMs 701789 Specdb::CMs 701790 Specdb::CMs 701791 Specdb::CMs 701792 Specdb::CMs 701793 Specdb::CMs 701794 Specdb::NmrOneD 141210 Specdb::NmrOneD 141211 Specdb::NmrOneD 141212 Specdb::NmrOneD 141213 Specdb::NmrOneD 141214 Specdb::NmrOneD 141215 Specdb::NmrOneD 141216 Specdb::NmrOneD 141217 Specdb::NmrOneD 141218 Specdb::NmrOneD 141219 Specdb::NmrOneD 141220 Specdb::NmrOneD 141221 Specdb::NmrOneD 141222 Specdb::NmrOneD 141223 Specdb::NmrOneD 141224 Specdb::NmrOneD 141225 Specdb::NmrOneD 141226 Specdb::NmrOneD 141227 Specdb::NmrOneD 141228 Specdb::NmrOneD 141229 Specdb::MsMs 49902 Specdb::MsMs 49903 Specdb::MsMs 49904 Specdb::MsMs 158946 Specdb::MsMs 158947 Specdb::MsMs 158948 Specdb::MsMs 2797874 Specdb::MsMs 2797875 Specdb::MsMs 2797876 Specdb::MsMs 2880680 Specdb::MsMs 2880681 Specdb::MsMs 2880682 HMDB37469 #<Reference:0x000055ce320e1630> Green vegetables Unknown generic Spinach Type 1 specific Spinacia oleracea 3562 8.403214 8.403214314 8.403214314 mg/100 g