1.0 2010-04-08 22:05:50 UTC 2020-02-24 19:10:46 UTC FDB003505 Spinacetin 3-[feruloyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] Constituent of spinach (Spinacia oleracea). Spinacetin 3-[feruloyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] is found in green vegetables and spinach. 3,4',5,7-Tetrahydroxy-3',6-dimethoxyflavone 3-O-[4-hydroxy-3-methoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->6)-[b-D-apiofuranosyl-(1->2)]-b-D-glucopyranoside] Spinacetin 3-[feruloyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] Spinacetin 3-O-(2"-feruloylglucosyl)(1->6)-[apiosyl(1->2)]-glucoside Spinacetin 3-O-[4-hydroxy-3-methoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->6)-[b-D-apiofuranosyl-(1->2)]-b-D-glucopyranoside] Spinacetin 3-O-[feruloyl-(->2)-b-D-glucosyl-(1->6)-[b-D-apiosyl-(1->2)]-b-D-glucoside] Spinacetin 3-O-beta-D-(2''-feruloylglucopyranosyl)(1->6)-[beta-D-apiofuranosyl(1->2)]-beta-D-glucopyranoside C44H50O25 978.8528 978.26411715 (2R,3R,4S,5S,6S)-2-{[(3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (2R,3R,4S,5S,6S)-2-{[(3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy}-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 617-45-8 COC1=CC(=CC=C1O)C1=C(O[C@@H]2OC(CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)\C=C\C3=CC(OC)=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)C(=O)C2=C(O)C(OC)=C(O)C=C2O1 InChI=1S/C44H50O25/c1-59-22-10-17(4-7-19(22)47)5-9-27(50)67-38-33(55)29(51)25(13-45)65-41(38)62-14-26-30(52)34(56)39(69-43-40(57)44(58,15-46)16-63-43)42(66-26)68-37-32(54)28-24(12-21(49)36(61-3)31(28)53)64-35(37)18-6-8-20(48)23(11-18)60-2/h4-12,25-26,29-30,33-34,38-43,45-49,51-53,55-58H,13-16H2,1-3H3/b9-5+/t25-,26?,29+,30+,33-,34-,38+,39+,40-,41+,42-,43-,44+/m0/s1 OWEXXLIDPNHERV-CYPTYPKOSA-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 Primary alcohols Pyranones and derivatives Secondary alcohols Styrenes Tertiary alcohols Tetrahydrofurans 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 Primary alcohol Pyran Pyranone Secondary alcohol Styrene Tertiary alcohol Tetrahydrofuran Vinylogous acid logp 1.07 ALOGPS logs -2.90 ALOGPS solubility 1.22e+00 g/l ALOGPS logp -0.63 ChemAxon pka_strongest_acidic 6.96 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2R,3R,4S,5S,6S)-2-{[(3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)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=CC(=CC=C1O)C1=C(O[C@@H]2OC(CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)\C=C\C3=CC(OC)=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)C(=O)C2=C(O)C(OC)=C(O)C=C2O1 ChemAxon formula C44H50O25 ChemAxon inchi InChI=1S/C44H50O25/c1-59-22-10-17(4-7-19(22)47)5-9-27(50)67-38-33(55)29(51)25(13-45)65-41(38)62-14-26-30(52)34(56)39(69-43-40(57)44(58,15-46)16-63-43)42(66-26)68-37-32(54)28-24(12-21(49)36(61-3)31(28)53)64-35(37)18-6-8-20(48)23(11-18)60-2/h4-12,25-26,29-30,33-34,38-43,45-49,51-53,55-58H,13-16H2,1-3H3/b9-5+/t25-,26?,29+,30+,33-,34-,38+,39+,40-,41+,42-,43-,44+/m0/s1 ChemAxon inchikey OWEXXLIDPNHERV-CYPTYPKOSA-N ChemAxon polar_surface_area 378.43 ChemAxon refractivity 227.32 ChemAxon polarizability 94.82 ChemAxon rotatable_bond_count 17 ChemAxon acceptor_count 24 ChemAxon donor_count 12 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 78996 Specdb::MsMs 78997 Specdb::MsMs 78998 Specdb::MsMs 139494 Specdb::MsMs 139495 Specdb::MsMs 139496 Specdb::MsMs 2319017 Specdb::MsMs 2319018 Specdb::MsMs 2319019 Specdb::MsMs 2619203 Specdb::MsMs 2619204 Specdb::MsMs 2619205 Specdb::NmrOneD 163829 Specdb::NmrOneD 163830 Specdb::NmrOneD 163831 Specdb::NmrOneD 163832 Specdb::NmrOneD 163833 Specdb::NmrOneD 163834 Specdb::NmrOneD 163835 Specdb::NmrOneD 163836 Specdb::NmrOneD 163837 Specdb::NmrOneD 163838 Specdb::NmrOneD 163839 Specdb::NmrOneD 163840 Specdb::NmrOneD 163841 Specdb::NmrOneD 163842 Specdb::NmrOneD 163843 Specdb::NmrOneD 163844 Specdb::NmrOneD 163845 Specdb::NmrOneD 163846 Specdb::NmrOneD 163847 Specdb::NmrOneD 163848 HMDB31427 #<Reference:0x000055ce31f228a8> Green vegetables Unknown generic Spinach Type 1 specific Spinacia oleracea 3562 13.242414 13.242413685 13.242413685 mg/100 g