1.0 2010-04-08 22:13:00 UTC 2019-11-26 03:14:36 UTC FDB017298 Pelargonidin 3-rhamnoside Isolated from Ficus species and others. Pelargonidin 3-rhamnoside is found in herbs and spices and fruits. 5-(2-(Diethylamino)acetamido)-3-methyl-isothiazole 5-(2-(Diethylamino)acetamido)-3-methylisothiazole Isothiazole, 5-(2-(diethylamino)acetamido)-3-methyl- Pelargonidin 3-rhamnoside C21H21O9 417.386 417.11855727 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1λ⁴-chromen-1-ylium 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1λ⁴-chromen-1-ylium 56190-03-5 CC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C21H20O9/c1-9-17(25)18(26)19(27)21(28-9)30-16-8-13-14(24)6-12(23)7-15(13)29-20(16)10-2-4-11(22)5-3-10/h2-9,17-19,21,25-27H,1H3,(H2-,22,23,24)/p+1 RFOBAKWGJRIIMU-UHFFFAOYSA-O belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. Anthocyanidin-3-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 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals Anthocyanidins Benzene and substituted derivatives Flavonoid-3-O-glycosides Heteroaromatic compounds Hexoses Hydrocarbon derivatives O-glycosyl compounds Organic cations Oxacyclic compounds Oxanes Polyols Secondary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Anthocyanidin Anthocyanidin-3-o-glycoside Aromatic heteropolycyclic compound Benzenoid Benzopyran Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hexose monosaccharide Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic cation Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Secondary alcohol logp 1.94 ALOGPS logs -3.17 ALOGPS solubility 3.04e-01 g/l ALOGPS logp 1.76 ChemAxon pka_strongest_acidic 6.4 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1λ⁴-chromen-1-ylium ChemAxon average_mass 417.386 ChemAxon mono_mass 417.11855727 ChemAxon smiles CC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O ChemAxon formula C21H21O9 ChemAxon inchi InChI=1S/C21H20O9/c1-9-17(25)18(26)19(27)21(28-9)30-16-8-13-14(24)6-12(23)7-15(13)29-20(16)10-2-4-11(22)5-3-10/h2-9,17-19,21,25-27H,1H3,(H2-,22,23,24)/p+1 ChemAxon inchikey RFOBAKWGJRIIMU-UHFFFAOYSA-O ChemAxon polar_surface_area 152.98 ChemAxon refractivity 112.73 ChemAxon polarizability 41.12 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 8 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 ChemAxon Specdb::CMs 17468 Specdb::CMs 45665 Specdb::CMs 131718 Specdb::CMs 139452 Specdb::MsMs 69954 Specdb::MsMs 69955 Specdb::MsMs 69956 Specdb::MsMs 128352 Specdb::MsMs 128353 Specdb::MsMs 128354 Specdb::MsMs 2881766 Specdb::MsMs 2881767 Specdb::MsMs 2881768 HMDB38085 #<Reference:0x000055ce31c15cf0> Fruits Unknown generic Herbs and Spices Unknown generic