1.0 2010-04-08 22:10:31 UTC 2018-05-29 01:02:53 UTC FDB013071 Spinacetin 3-[E-feruloyl-(->2)-xylosyl-(1->2)-[glucosyl-(1->3)]-glucoside] Constituent of the famine food Mesembryanthemum crystallinum (ice plant) exposed to high intensities of white light 3,4',5,7-Tetrahydroxy-3',6-dimethoxyflavone 3-O-[4-hydroxy-3-methoxy-E-cinnamoyl-(->2)-b-D-xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->3)]-b-D-glucopyranoside] Mesembryanthin Spinacetin 3-[E-feruloyl-(->2)-xylosyl-(1->2)-[glucosyl-(1->3)]-glucoside] Spinacetin 3-O-[4-hydroxy-3-methoxy-E-cinnamoyl-(->2)-b-D-xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->3)]-b-D-glucopyranoside] Spinacetin 3-O-[4-hydroxy-3-methoxy-E-cinnamoyl-(->2)-b-D-xylosyl-(1->2)-[b-D-glucosyl-(1->3)]-b-D-glucoside] Spinacetin 3-O-[E-feruloyl-(->2)-b-D-xylosyl-(1->2)-[b-D-glucosyl-(1->3)]-b-D-glucoside] C44H50O25 978.8528 978.26411715 2-[(2-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 2-[(2-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 617-45-8 COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(O)C(O)C(CO)OC3OC3=C(OC4=C(C(O)=C(OC)C(O)=C4)C3=O)C3=CC(OC)=C(O)C=C3)OCC(O)C2OC2OC(CO)C(O)C(O)C2O)=C1 InChI=1S/C44H50O25/c1-59-22-10-16(4-7-18(22)47)5-9-27(51)66-41-38(67-42-35(58)33(56)29(52)25(13-45)64-42)21(50)15-62-43(41)69-40-34(57)30(53)26(14-46)65-44(40)68-39-32(55)28-24(12-20(49)37(61-3)31(28)54)63-36(39)17-6-8-19(48)23(11-17)60-2/h4-12,21,25-26,29-30,33-35,38,40-50,52-54,56-58H,13-15H2,1-3H3/b9-5+ ISCKCKJULNOYCD-WEVVVXLNSA-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 Carbonyl compounds Chromones Cinnamic acid esters Coumaric acids and derivatives Enoate esters Fatty acid esters Flavones Heteroaromatic compounds Hydrocarbon derivatives Methoxybenzenes Methoxyphenols Monocarboxylic acids and derivatives O-glycosyl compounds Oligosaccharides Organic oxides Oxacyclic compounds Oxanes Phenoxy compounds Polyols Primary alcohols Pyranones and derivatives Secondary alcohols Styrenes 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 Alpha,beta-unsaturated carboxylic ester Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid derivative Carboxylic acid ester Chromone Cinnamic acid ester Cinnamic acid or derivatives Coumaric acid or derivatives Enoate ester Ether Fatty acid ester Fatty acyl Flavone Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxycinnamic acid or derivatives Hydroxyflavonoid Methoxybenzene Methoxyphenol Monocarboxylic acid or derivatives Monocyclic benzene moiety O-glycosyl compound Oligosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenoxy compound Polyol Primary alcohol Pyran Pyranone Secondary alcohol Styrene Vinylogous acid logp 1.22 ALOGPS logs -2.77 ALOGPS solubility 1.66e+00 g/l ALOGPS logp -0.5 ChemAxon pka_strongest_acidic 6.96 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 2-[(2-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate ChemAxon average_mass 978.8528 ChemAxon mono_mass 978.26411715 ChemAxon smiles COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(O)C(O)C(CO)OC3OC3=C(OC4=C(C(O)=C(OC)C(O)=C4)C3=O)C3=CC(OC)=C(O)C=C3)OCC(O)C2OC2OC(CO)C(O)C(O)C2O)=C1 ChemAxon formula C44H50O25 ChemAxon inchi InChI=1S/C44H50O25/c1-59-22-10-16(4-7-18(22)47)5-9-27(51)66-41-38(67-42-35(58)33(56)29(52)25(13-45)64-42)21(50)15-62-43(41)69-40-34(57)30(53)26(14-46)65-44(40)68-39-32(55)28-24(12-20(49)37(61-3)31(28)54)63-36(39)17-6-8-19(48)23(11-17)60-2/h4-12,21,25-26,29-30,33-35,38,40-50,52-54,56-58H,13-15H2,1-3H3/b9-5+ ChemAxon inchikey ISCKCKJULNOYCD-WEVVVXLNSA-N ChemAxon polar_surface_area 378.43 ChemAxon refractivity 227.1 ChemAxon polarizability 95.13 ChemAxon rotatable_bond_count 16 ChemAxon acceptor_count 24 ChemAxon donor_count 12 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 126558 Specdb::NmrOneD 126559 Specdb::NmrOneD 126560 Specdb::NmrOneD 126561 Specdb::NmrOneD 126562 Specdb::NmrOneD 126563 Specdb::NmrOneD 126564 Specdb::NmrOneD 126565 Specdb::NmrOneD 126566 Specdb::NmrOneD 126567 Specdb::NmrOneD 126568 Specdb::NmrOneD 126569 Specdb::NmrOneD 126570 Specdb::NmrOneD 126571 Specdb::NmrOneD 126572 Specdb::NmrOneD 126573 Specdb::NmrOneD 126574 Specdb::NmrOneD 126575 Specdb::NmrOneD 126576 Specdb::NmrOneD 126577 Specdb::MsMs 105357 Specdb::MsMs 105358 Specdb::MsMs 105359 Specdb::MsMs 171831 Specdb::MsMs 171832 Specdb::MsMs 171833 Specdb::MsMs 2791493 Specdb::MsMs 2791494 Specdb::MsMs 2791495 Specdb::MsMs 2914886 Specdb::MsMs 2914887 Specdb::MsMs 2914888 HMDB34559 #<Reference:0x000055ce32170a60>