1.0 2010-04-08 22:13:01 UTC 2019-11-26 03:14:39 UTC FDB017319 Petunidin 3-rhamnoside 5-glucoside Isolated from the Leguminosae. Petunidin 3-rhamnoside 5-glucoside is found in pulses and common pea. Petunidin 3-O-a-L-rhamnopyranoside 5-O-b-D-glucopyranoside Petunidin 3-O-alpha-L-rhamnopyranoside 5-O-beta-D-glucopyranoside Petunidin 3-O-rhamnoside 5-O-glucoside Petunidin 3-rhamnoside-5-glucoside C28H33O16 625.552 625.176860008 2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1λ⁴-chromen-1-ylium 2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1λ⁴-chromen-1-ylium 53925-30-7 COC1=CC(=CC(O)=C1O)C1=C(OC2OC(C)C(O)C(O)C2O)C=C2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2=[O+]1 InChI=1S/C28H32O16/c1-9-19(32)22(35)24(37)27(40-9)43-17-7-12-14(41-26(17)10-3-13(31)20(33)16(4-10)39-2)5-11(30)6-15(12)42-28-25(38)23(36)21(34)18(8-29)44-28/h3-7,9,18-19,21-25,27-29,32,34-38H,8H2,1-2H3,(H2-,30,31,33)/p+1 FMIONHNHIFPJRO-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 1-hydroxy-4-unsubstituted benzenoids 3'-O-methylated flavonoids 3'-hydroxyflavonoids 4'-hydroxyflavonoids 7-hydroxyflavonoids Acetals Alkyl aryl ethers Anisoles Anthocyanidin-3-O-glycosides Anthocyanidins Catechols Flavonoid-3-O-glycosides Heteroaromatic compounds Hydrocarbon derivatives Methoxybenzenes Methoxyphenols Monosaccharides O-glycosyl compounds Organic cations Oxacyclic compounds Oxanes Phenolic glycosides Phenoxy compounds Polyols Primary alcohols Secondary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 3p-methoxyflavonoid-skeleton 4'-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Alkyl aryl ether Anisole Anthocyanidin Anthocyanidin-3-o-glycoside Anthocyanidin-5-o-glycoside Aromatic heteropolycyclic compound Benzenoid Benzopyran Catechol Ether Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Methoxybenzene Methoxyphenol Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic cation Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenolic glycoside Phenoxy compound Polyol Primary alcohol Secondary alcohol logp 0.51 ALOGPS logs -2.86 ALOGPS solubility 9.09e-01 g/l ALOGPS logp -1.4 ChemAxon pka_strongest_acidic 6.66 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1λ⁴-chromen-1-ylium ChemAxon average_mass 625.552 ChemAxon mono_mass 625.176860008 ChemAxon smiles COC1=CC(=CC(O)=C1O)C1=C(OC2OC(C)C(O)C(O)C2O)C=C2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2=[O+]1 ChemAxon formula C28H33O16 ChemAxon inchi InChI=1S/C28H32O16/c1-9-19(32)22(35)24(37)27(40-9)43-17-7-12-14(41-26(17)10-3-13(31)20(33)16(4-10)39-2)5-11(30)6-15(12)42-28-25(38)23(36)21(34)18(8-29)44-28/h3-7,9,18-19,21-25,27-29,32,34-38H,8H2,1-2H3,(H2-,30,31,33)/p+1 ChemAxon inchikey FMIONHNHIFPJRO-UHFFFAOYSA-O ChemAxon polar_surface_area 261.59 ChemAxon refractivity 153.32 ChemAxon polarizability 59.79 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 15 ChemAxon donor_count 10 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 44580 Specdb::MsMs 44581 Specdb::MsMs 44582 Specdb::MsMs 134220 Specdb::MsMs 134221 Specdb::MsMs 134222 Specdb::MsMs 2859556 Specdb::MsMs 2859557 Specdb::MsMs 2859558 Specdb::NmrOneD 24962 Specdb::NmrOneD 24963 Specdb::NmrOneD 24964 Specdb::NmrOneD 24965 Specdb::NmrOneD 24966 Specdb::NmrOneD 24967 Specdb::NmrOneD 24968 Specdb::NmrOneD 24969 Specdb::NmrOneD 24970 Specdb::NmrOneD 24971 Specdb::NmrOneD 24972 Specdb::NmrOneD 24973 Specdb::NmrOneD 24974 Specdb::NmrOneD 24975 Specdb::NmrOneD 24976 Specdb::NmrOneD 24977 Specdb::NmrOneD 24978 Specdb::NmrOneD 24979 Specdb::NmrOneD 24980 Specdb::NmrOneD 24981 Specdb::CMs 25298 Specdb::CMs 45676 Specdb::CMs 564691 Specdb::CMs 564692 Specdb::CMs 564693 Specdb::CMs 564694 Specdb::CMs 564695 Specdb::CMs 564696 Specdb::CMs 564697 Specdb::CMs 564698 Specdb::CMs 564699 Specdb::CMs 564700 Specdb::CMs 564701 Specdb::CMs 564702 Specdb::CMs 564703 Specdb::CMs 564704 Specdb::CMs 564705 Specdb::CMs 564706 Specdb::CMs 564707 Specdb::CMs 564708 Specdb::CMs 564709 Specdb::CMs 564710 Specdb::CMs 564711 Specdb::CMs 564712 Specdb::CMs 564713 HMDB38099 #<Reference:0x000055ce3262f768> Common pea Type 1 specific Pisum sativum 3888 Pulses Unknown generic