1.0 2010-04-08 22:09:25 UTC 2019-11-26 03:04:28 UTC FDB011013 Pelargonidin 3-O-[4-Hydroxy-3-methoxy-E-cinnamoyl-(->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] 5-O-b-D-glucopyranoside Constituent of red potatoes (Solanum tuberosum). Pelargonidin 3-O-[4-Hydroxy-3-methoxy-E-cinnamoyl-(->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] 5-O-b-D-glucopyranoside is found in alcoholic beverages and potato. 3-O-[4-Hydroxy-3-methoxy-e-cinnamoyl-(->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside], 5-O-b-D-glucopyranoside 3,4',5,7-Tetrahydroxyflavylium(1+), 8ci 3,4',5,7-Tetrahydroxyflavylium(1+), 8CI; 3-O-[4-Hydroxy-3-methoxy-E-cinnamoyl-(->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside], 5-O-b-D-glucopyranoside C43H49O22 917.836 917.271548252 3-[(6-{[(3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium 3-[(6-{[(3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium 302-72-7 COC1=C(O)C=CC(\C=C\C(=O)OC2C(C)OC(OCC3OC(OC4=CC5=C(C=C(O)C=C5OC5OC(CO)C(O)C(O)C5O)[O+]=C4C4=CC=C(O)C=C4)C(O)C(O)C3O)C(O)C2O)=C1 InChI=1S/C43H48O22/c1-17-39(65-30(48)10-4-18-3-9-23(47)26(11-18)57-2)35(53)38(56)41(59-17)58-16-29-32(50)34(52)37(55)43(64-29)62-27-14-22-24(60-40(27)19-5-7-20(45)8-6-19)12-21(46)13-25(22)61-42-36(54)33(51)31(49)28(15-44)63-42/h3-14,17,28-29,31-39,41-44,49-56H,15-16H2,1-2H3,(H2-,45,46,47,48)/p+1 DLPFHSHPTWWBRJ-UHFFFAOYSA-O belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Triterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Aliphatic homopolycyclic compounds 11-oxosteroids 3-oxosteroids 7-oxosteroids Bile acids, alcohols and derivatives Carboxylic acids Cyclohexenones Gamma-keto acids and derivatives Hydrocarbon derivatives Medium-chain keto acids and derivatives Monocarboxylic acids and derivatives Organic oxides Steroid acids 11-oxosteroid 12-oxosteroid 15-oxosteroid 23-oxosteroid 3-oxosteroid 7-oxosteroid Aliphatic homopolycyclic compound Bile acid, alcohol, or derivatives Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic ketone Cyclohexenone Gamma-keto acid Hydrocarbon derivative Keto acid Ketone Medium-chain keto acid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Steroid Steroid acid Triterpenoid logp 1.74 ALOGPS logs -3.60 ALOGPS solubility 2.40e-01 g/l ALOGPS logp 0.14 ChemAxon pka_strongest_acidic 6.66 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 3-[(6-{[(3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-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 917.836 ChemAxon mono_mass 917.271548252 ChemAxon smiles COC1=C(O)C=CC(\C=C\C(=O)OC2C(C)OC(OCC3OC(OC4=CC5=C(C=C(O)C=C5OC5OC(CO)C(O)C(O)C5O)[O+]=C4C4=CC=C(O)C=C4)C(O)C(O)C3O)C(O)C2O)=C1 ChemAxon formula C43H49O22 ChemAxon inchi InChI=1S/C43H48O22/c1-17-39(65-30(48)10-4-18-3-9-23(47)26(11-18)57-2)35(53)38(56)41(59-17)58-16-29-32(50)34(52)37(55)43(64-29)62-27-14-22-24(60-40(27)19-5-7-20(45)8-6-19)12-21(46)13-25(22)61-42-36(54)33(51)31(49)28(15-44)63-42/h3-14,17,28-29,31-39,41-44,49-56H,15-16H2,1-2H3,(H2-,45,46,47,48)/p+1 ChemAxon inchikey DLPFHSHPTWWBRJ-UHFFFAOYSA-O ChemAxon polar_surface_area 346.81 ChemAxon refractivity 225.3 ChemAxon polarizability 89.47 ChemAxon rotatable_bond_count 14 ChemAxon acceptor_count 20 ChemAxon donor_count 12 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 90687 Specdb::MsMs 90688 Specdb::MsMs 90689 Specdb::MsMs 153906 Specdb::MsMs 153907 Specdb::MsMs 153908 Specdb::MsMs 2741827 Specdb::MsMs 2741828 Specdb::MsMs 2741829 HMDB33021 #<Reference:0x000055ce320bedb0> Alcoholic beverages Unknown generic Potato Type 1 specific Solanum tuberosum 4113