1.0 2010-04-08 22:11:06 UTC 2025-11-19 00:44:05 UTC FDB014134 Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-b-D-glucopyranoside Constituent of radish (Raphanus sativus). Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-b-D-glucopyranoside is found in brassicas. 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](e-), 5-O-b-D-glucopyranoside 3,4',5,7-Tetrahydroxyflavylium(1+), 8CI; 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-), 5-O-b-D-glucopyranoside C42H47O22 903.8094 903.255898188 3-{[4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium 3-{[4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium 218963-78-1 OCC1OC(OC2C(O)C(O)C(COC(=O)\C=C\C3=CC=C(O)C=C3)OC2OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C42H46O22/c43-14-26-30(49)33(52)36(55)40(61-26)59-24-12-21(47)11-23-22(24)13-25(38(58-23)18-4-8-20(46)9-5-18)60-42-39(64-41-37(56)34(53)31(50)27(15-44)62-41)35(54)32(51)28(63-42)16-57-29(48)10-3-17-1-6-19(45)7-2-17/h1-13,26-28,30-37,39-44,49-56H,14-16H2,(H2-,45,46,47,48)/p+1 ABHFLYVGOLPRKB-UHFFFAOYSA-O belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Phenolic glycosides Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids Acetals Carboximidic acids Cinnamic acids Coumaric acids Disaccharides Hydrocarbon derivatives Hydroxycinnamic acids Monocarboxylic acids and derivatives O-glycosyl compounds Organic cations Organic oxides Oxacyclic compounds Oxanes P-quinomethanes Polyols Primary alcohols Secondary alcohols Styrenes 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid Acetal Alcohol Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboximidic acid Carboxylic acid derivative Cinnamic acid Cinnamic acid or derivatives Coumaric acid Coumaric acid or derivatives Cyclic ketone Disaccharide Hydrocarbon derivative Hydroxycinnamic acid Hydroxycinnamic acid or derivatives Ketone Monocarboxylic acid or derivatives Monocyclic benzene moiety O-glycosyl compound Organic cation Organic oxide Organoheterocyclic compound Oxacycle Oxane P-quinomethane Phenol Phenolic glycoside Polyol Primary alcohol Quinomethane Secondary alcohol Styrene logp 1.12 ALOGPS logs -3.24 ALOGPS solubility 5.35e-01 g/l ALOGPS logp -0.69 ChemAxon pka_strongest_acidic 6.66 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 3-{[4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium ChemAxon average_mass 903.8094 ChemAxon mono_mass 903.255898188 ChemAxon smiles OCC1OC(OC2C(O)C(O)C(COC(=O)\C=C\C3=CC=C(O)C=C3)OC2OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O ChemAxon formula C42H47O22 ChemAxon inchi InChI=1S/C42H46O22/c43-14-26-30(49)33(52)36(55)40(61-26)59-24-12-21(47)11-23-22(24)13-25(38(58-23)18-4-8-20(46)9-5-18)60-42-39(64-41-37(56)34(53)31(50)27(15-44)62-41)35(54)32(51)28(63-42)16-57-29(48)10-3-17-1-6-19(45)7-2-17/h1-13,26-28,30-37,39-44,49-56H,14-16H2,(H2-,45,46,47,48)/p+1 ChemAxon inchikey ABHFLYVGOLPRKB-UHFFFAOYSA-O ChemAxon polar_surface_area 357.81 ChemAxon refractivity 220.38 ChemAxon polarizability 87.83 ChemAxon rotatable_bond_count 14 ChemAxon acceptor_count 20 ChemAxon donor_count 13 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 100137 Specdb::MsMs 100138 Specdb::MsMs 100139 Specdb::MsMs 165381 Specdb::MsMs 165382 Specdb::MsMs 165383 Specdb::MsMs 2999020 Specdb::MsMs 2999021 Specdb::MsMs 2999022 Specdb::NmrOneD 131578 Specdb::NmrOneD 131579 Specdb::NmrOneD 131580 Specdb::NmrOneD 131581 Specdb::NmrOneD 131582 Specdb::NmrOneD 131583 Specdb::NmrOneD 131584 Specdb::NmrOneD 131585 Specdb::NmrOneD 131586 Specdb::NmrOneD 131587 Specdb::NmrOneD 131588 Specdb::NmrOneD 131589 Specdb::NmrOneD 131590 Specdb::NmrOneD 131591 Specdb::NmrOneD 131592 Specdb::NmrOneD 131593 Specdb::NmrOneD 131594 Specdb::NmrOneD 131595 Specdb::NmrOneD 131596 Specdb::NmrOneD 131597 HMDB35450 #<Reference:0x000055ce317d2f58> Brassicas Unknown generic 3705