1.0 2010-04-08 22:05:50 UTC 2020-02-24 19:10:46 UTC FDB003504 Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] Constituent of spinach (Spinacia oleracea). Spinacetin 3-[p-coumaroyl-(->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-hydroxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->6)-[b-D-apiofuranosyl-(1->2)]-b-D-glucopyranoside] Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] Spinacetin 3-O-(2"-p-coumaroylglucosyl)(1->6)-[apiosyl(1->2)]-glucoside Spinacetin 3-O-[4-hydroxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->6)-[b-D-apiofuranosyl-(1->2)]-b-D-glucopyranoside] Spinacetin 3-O-[p-coumaroyl-(->2)-b-D-glucosyl-(1->6)-[b-D-apiosyl-(1->2)]-b-D-glucoside] Spinacetin 3-O-beta-D-(2''-p-coumaroylglucopyranosyl)(1->6)-[beta-D-apiofuranosyl(1->2)]-beta-D-glucopyranoside C43H48O24 948.8268 948.253552464 (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-hydroxyphenyl)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-hydroxyphenyl)prop-2-enoate 147-85-3 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=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/C43H48O24/c1-58-22-11-18(6-9-20(22)47)34-36(31(53)27-23(62-34)12-21(48)35(59-2)30(27)52)66-41-38(67-42-39(56)43(57,15-45)16-61-42)33(55)29(51)25(64-41)14-60-40-37(32(54)28(50)24(13-44)63-40)65-26(49)10-5-17-3-7-19(46)8-4-17/h3-12,24-25,28-29,32-33,37-42,44-48,50-52,54-57H,13-16H2,1-2H3/b10-5+/t24-,25?,28+,29+,32-,33-,37+,38+,39-,40+,41-,42-,43+/m0/s1 CRMQLXUPYMVANT-FXDLSBRASA-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 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 ester 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 1.03 ALOGPS logs -2.88 ALOGPS solubility 1.25e+00 g/l ALOGPS logp -0.47 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-hydroxyphenyl)prop-2-enoate ChemAxon average_mass 948.8268 ChemAxon mono_mass 948.253552464 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=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 C43H48O24 ChemAxon inchi InChI=1S/C43H48O24/c1-58-22-11-18(6-9-20(22)47)34-36(31(53)27-23(62-34)12-21(48)35(59-2)30(27)52)66-41-38(67-42-39(56)43(57,15-45)16-61-42)33(55)29(51)25(64-41)14-60-40-37(32(54)28(50)24(13-44)63-40)65-26(49)10-5-17-3-7-19(46)8-4-17/h3-12,24-25,28-29,32-33,37-42,44-48,50-52,54-57H,13-16H2,1-2H3/b10-5+/t24-,25?,28+,29+,32-,33-,37+,38+,39-,40+,41-,42-,43+/m0/s1 ChemAxon inchikey CRMQLXUPYMVANT-FXDLSBRASA-N ChemAxon polar_surface_area 369.2 ChemAxon refractivity 220.85 ChemAxon polarizability 91.92 ChemAxon rotatable_bond_count 16 ChemAxon acceptor_count 23 ChemAxon donor_count 12 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 70236 Specdb::MsMs 70237 Specdb::MsMs 70238 Specdb::MsMs 128694 Specdb::MsMs 128695 Specdb::MsMs 128696 Specdb::MsMs 2813219 Specdb::MsMs 2813220 Specdb::MsMs 2813221 Specdb::MsMs 2896365 Specdb::MsMs 2896366 Specdb::MsMs 2896367 Specdb::NmrOneD 163809 Specdb::NmrOneD 163810 Specdb::NmrOneD 163811 Specdb::NmrOneD 163812 Specdb::NmrOneD 163813 Specdb::NmrOneD 163814 Specdb::NmrOneD 163815 Specdb::NmrOneD 163816 Specdb::NmrOneD 163817 Specdb::NmrOneD 163818 Specdb::NmrOneD 163819 Specdb::NmrOneD 163820 Specdb::NmrOneD 163821 Specdb::NmrOneD 163822 Specdb::NmrOneD 163823 Specdb::NmrOneD 163824 Specdb::NmrOneD 163825 Specdb::NmrOneD 163826 Specdb::NmrOneD 163827 Specdb::NmrOneD 163828 HMDB31426 #<Reference:0x000055ce305a6320> Green vegetables Unknown generic Spinach Type 1 specific Spinacia oleracea 3562 0.165517 0.16551724 0.16551724 mg/100 g