1.0 2010-04-08 22:09:50 UTC 2025-11-18 23:31:01 UTC FDB011790 Pelargonidin 3-sophoroside 5-glucoside Present in roots of radish (Raphanus sativus) and Brassica oleracea. Pelargonidin 3-sophoroside 5-glucoside is found in many foods, some of which are brassicas, poppy, root vegetables, and scarlet bean. Pelargonidin-3-sophoroside-5-glucoside Rubrobrassicin C33H41O20 757.6666 757.219118752 3-{[4,5-dihydroxy-6-(hydroxymethyl)-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-(hydroxymethyl)-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 75093-88-8 OCC1OC(OC2C(OC3=CC4=C(C=C(O)C=C4OC4OC(CO)C(O)C(O)C4O)[O+]=C3C3=CC=C(O)C=C3)OC(CO)C(O)C2O)C(O)C(O)C1O InChI=1S/C33H40O20/c34-8-18-21(39)24(42)27(45)31(50-18)48-16-6-13(38)5-15-14(16)7-17(29(47-15)11-1-3-12(37)4-2-11)49-33-30(26(44)23(41)20(10-36)52-33)53-32-28(46)25(43)22(40)19(9-35)51-32/h1-7,18-28,30-36,39-46H,8-10H2,(H-,37,38)/p+1 XPMFXZDODDEKIK-UHFFFAOYSA-O belongs to the class of organic compounds known as anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. Anthocyanidin-5-O-glycosides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 4'-hydroxyflavonoids 7-hydroxyflavonoids Acetals Anthocyanidin-3-O-glycosides Anthocyanidins Benzene and substituted derivatives Disaccharides Flavonoid-3-O-glycosides Heteroaromatic compounds Hydrocarbon derivatives O-glycosyl compounds Organic cations Oxacyclic compounds Oxanes Phenolic glycosides Polyols Primary alcohols Secondary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 4'-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Anthocyanidin Anthocyanidin-3-o-glycoside Anthocyanidin-5-o-glycoside Aromatic heteropolycyclic compound Benzenoid Benzopyran Disaccharide Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety O-glycosyl compound Organic cation Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenolic glycoside Polyol Primary alcohol Secondary alcohol logp -0.49 ALOGPS logs -2.20 ALOGPS solubility 4.99e+00 g/l ALOGPS logp -4.1 ChemAxon pka_strongest_acidic 6.66 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 3-{[4,5-dihydroxy-6-(hydroxymethyl)-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 757.6666 ChemAxon mono_mass 757.219118752 ChemAxon smiles OCC1OC(OC2C(OC3=CC4=C(C=C(O)C=C4OC4OC(CO)C(O)C(O)C4O)[O+]=C3C3=CC=C(O)C=C3)OC(CO)C(O)C2O)C(O)C(O)C1O ChemAxon formula C33H41O20 ChemAxon inchi InChI=1S/C33H40O20/c34-8-18-21(39)24(42)27(45)31(50-18)48-16-6-13(38)5-15-14(16)7-17(29(47-15)11-1-3-12(37)4-2-11)49-33-30(26(44)23(41)20(10-36)52-33)53-32-28(46)25(43)22(40)19(9-35)51-32/h1-7,18-28,30-36,39-46H,8-10H2,(H-,37,38)/p+1 ChemAxon inchikey XPMFXZDODDEKIK-UHFFFAOYSA-O ChemAxon polar_surface_area 331.51 ChemAxon refractivity 178.83 ChemAxon polarizability 72.73 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 19 ChemAxon donor_count 13 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 ChemAxon Specdb::CMs 781331 Specdb::CMs 781332 Specdb::CMs 781333 Specdb::CMs 781334 Specdb::CMs 781335 Specdb::CMs 781336 Specdb::CMs 781337 Specdb::CMs 781338 Specdb::CMs 781339 Specdb::CMs 781340 Specdb::CMs 781341 Specdb::CMs 781342 Specdb::CMs 781343 Specdb::CMs 781344 Specdb::CMs 781345 Specdb::CMs 781346 Specdb::CMs 781347 Specdb::CMs 781348 Specdb::CMs 781349 Specdb::CMs 781350 Specdb::CMs 781351 Specdb::CMs 781352 Specdb::CMs 781353 Specdb::CMs 781354 Specdb::CMs 781355 Specdb::MsMs 44733 Specdb::MsMs 44734 Specdb::MsMs 44735 Specdb::MsMs 135681 Specdb::MsMs 135682 Specdb::MsMs 135683 Specdb::MsMs 2470314 Specdb::MsMs 2470315 Specdb::MsMs 2470316 Specdb::NmrOneD 121558 Specdb::NmrOneD 121559 Specdb::NmrOneD 121560 Specdb::NmrOneD 121561 Specdb::NmrOneD 121562 Specdb::NmrOneD 121563 Specdb::NmrOneD 121564 Specdb::NmrOneD 121565 Specdb::NmrOneD 121566 Specdb::NmrOneD 121567 Specdb::NmrOneD 121568 Specdb::NmrOneD 121569 Specdb::NmrOneD 121570 Specdb::NmrOneD 121571 Specdb::NmrOneD 121572 Specdb::NmrOneD 121573 Specdb::NmrOneD 121574 Specdb::NmrOneD 121575 Specdb::NmrOneD 121576 Specdb::NmrOneD 121577 HMDB33687 #<Reference:0x000055ce31ca2448> Brassicas Unknown generic 3705 Poppy Type 1 specific Papaver 3468 Root vegetables Unknown generic Scarlet bean Type 1 specific Phaseolus coccineus 3886