1.0 2010-04-08 22:12:52 UTC 2019-11-26 03:14:18 UTC FDB017150 Cyanidin 3,3',5-triglucoside Isolated from the Bromeliaceae, e.g. pineapple (Ananas comosus). Cyanidin 3,3',5-triglucoside is found in pineapple and fruits. cyanidin 3,3',5-tri-O-glucoside Cyanidin 3,3',5-triglucoside Cyanidin 3,5,3'-tri-O-glucoside Cyanidin 3,5,3'-triglucoside C33H41O21 773.666 773.214033374 7-hydroxy-2-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1λ⁴-chromen-1-ylium 7-hydroxy-2-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1λ⁴-chromen-1-ylium 88110-66-1 OCC1OC(OC2=CC(O)=CC3=[O+]C(=C(OC4OC(CO)C(O)C(O)C4O)C=C23)C2=CC(OC3OC(CO)C(O)C(O)C3O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C33H40O21/c34-7-18-21(39)24(42)27(45)31(52-18)49-15-5-11(37)4-14-12(15)6-17(51-33-29(47)26(44)23(41)20(9-36)54-33)30(48-14)10-1-2-13(38)16(3-10)50-32-28(46)25(43)22(40)19(8-35)53-32/h1-6,18-29,31-36,39-47H,7-9H2,(H-,37,38)/p+1 ZOEXTKFPTHFWDY-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 Anthocyanin-3'-O-glycosides Flavonoid-3-O-glycosides Heteroaromatic compounds Hydrocarbon derivatives Monosaccharides O-glycosyl compounds Organic cations Oxacyclic compounds Oxanes Phenol ethers Phenolic glycosides Phenoxy compounds Polyols Primary alcohols Secondary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 4'-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Anthocyanidin Anthocyanidin-3-o-glycoside Anthocyanidin-3p-o-glycoside Anthocyanidin-5-o-glycoside Aromatic heteropolycyclic compound Benzenoid Benzopyran Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid 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 -0.91 ALOGPS logs -2.36 ALOGPS solubility 3.56e+00 g/l ALOGPS logp -4.9 ChemAxon pka_strongest_acidic 6.66 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 7-hydroxy-2-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1λ⁴-chromen-1-ylium ChemAxon average_mass 773.666 ChemAxon mono_mass 773.214033374 ChemAxon smiles OCC1OC(OC2=CC(O)=CC3=[O+]C(=C(OC4OC(CO)C(O)C(O)C4O)C=C23)C2=CC(OC3OC(CO)C(O)C(O)C3O)=C(O)C=C2)C(O)C(O)C1O ChemAxon formula C33H41O21 ChemAxon inchi InChI=1S/C33H40O21/c34-7-18-21(39)24(42)27(45)31(52-18)49-15-5-11(37)4-14-12(15)6-17(51-33-29(47)26(44)23(41)20(9-36)54-33)30(48-14)10-1-2-13(38)16(3-10)50-32-28(46)25(43)22(40)19(8-35)53-32/h1-6,18-29,31-36,39-47H,7-9H2,(H-,37,38)/p+1 ChemAxon inchikey ZOEXTKFPTHFWDY-UHFFFAOYSA-O ChemAxon polar_surface_area 351.74 ChemAxon refractivity 180.55 ChemAxon polarizability 73.66 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 20 ChemAxon donor_count 14 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 52335 Specdb::MsMs 52336 Specdb::MsMs 52337 Specdb::MsMs 110559 Specdb::MsMs 110560 Specdb::MsMs 110561 Specdb::MsMs 2593939 Specdb::MsMs 2593940 Specdb::MsMs 2593941 Specdb::CMs 784103 Specdb::CMs 784104 Specdb::CMs 784105 Specdb::CMs 784106 Specdb::CMs 784107 Specdb::CMs 784108 Specdb::CMs 784109 Specdb::CMs 784110 Specdb::CMs 784111 Specdb::CMs 784112 Specdb::CMs 784113 Specdb::CMs 784114 Specdb::CMs 784115 Specdb::CMs 784116 Specdb::CMs 784117 Specdb::CMs 784118 Specdb::CMs 784119 Specdb::CMs 784120 Specdb::CMs 784121 Specdb::CMs 784122 Specdb::CMs 784123 Specdb::CMs 784124 Specdb::CMs 784125 Specdb::CMs 784126 Specdb::CMs 784127 Specdb::NmrOneD 24042 Specdb::NmrOneD 24043 Specdb::NmrOneD 24044 Specdb::NmrOneD 24045 Specdb::NmrOneD 24046 Specdb::NmrOneD 24047 Specdb::NmrOneD 24048 Specdb::NmrOneD 24049 Specdb::NmrOneD 24050 Specdb::NmrOneD 24051 Specdb::NmrOneD 24052 Specdb::NmrOneD 24053 Specdb::NmrOneD 24054 Specdb::NmrOneD 24055 Specdb::NmrOneD 24056 Specdb::NmrOneD 24057 Specdb::NmrOneD 24058 Specdb::NmrOneD 24059 Specdb::NmrOneD 24060 Specdb::NmrOneD 24061 HMDB37973 28215 #<Reference:0x000055ce32216c58> Fruits Unknown generic Pineapple Type 1 specific Ananas comosus 4615