1.0 2011-03-17 23:28:23 UTC 2019-11-26 03:20:50 UTC FDB021735 Delphinidin 3-glucosylglucoside Isolated from various plant subspecies [CCD]. Delphinidin 3-glucosylglucoside is found in flaxseed, blackcurrant, and garden onion (variety). 3-O-[Glucosyl-(1->?)-glucoside] 3,3',4',5,5',7-Hexahydroxyflavylium(1+) 3,3',4',5,5',7-Hexahydroxyflavylium(1+); 3-O-[Glucosyl-(1->?)-glucoside] Delphinidin 3-diglucoside Delphinidin 3-glucosylglucoside C27H31O17 627.5248 627.156124566 5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium 5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium 58213-36-8 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)40-7-17-20(35)22(37)24(39)27(44-17)42-15-5-10-11(30)3-9(29)4-14(10)41-25(15)8-1-12(31)18(33)13(32)2-8/h1-5,16-17,19-24,26-28,34-39H,6-7H2,(H4-,29,30,31,32,33)/p+1/t16-,17-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1 WIIMVXRNTVGXEQ-LCENJUANSA-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 3'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals Anthocyanidins Benzene and substituted derivatives Disaccharides Flavonoid-3-O-glycosides Heteroaromatic compounds Hydrocarbon derivatives O-glycosyl compounds Organic cations Oxacyclic compounds Oxanes Polyols Primary alcohols Pyrogallols and derivatives Secondary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Anthocyanidin Anthocyanidin-3-o-glycoside Aromatic heteropolycyclic compound Benzenetriol 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 Polyol Primary alcohol Pyrogallol derivative Secondary alcohol logp 0.05 ALOGPS logs -2.58 ALOGPS solubility 1.76e+00 g/l ALOGPS logp -2 ChemAxon pka_strongest_acidic 6.37 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium ChemAxon average_mass 627.5248 ChemAxon mono_mass 627.156124566 ChemAxon smiles OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ChemAxon formula C27H31O17 ChemAxon inchi InChI=1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)40-7-17-20(35)22(37)24(39)27(44-17)42-15-5-10-11(30)3-9(29)4-14(10)41-25(15)8-1-12(31)18(33)13(32)2-8/h1-5,16-17,19-24,26-28,34-39H,6-7H2,(H4-,29,30,31,32,33)/p+1/t16-,17-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1 ChemAxon inchikey WIIMVXRNTVGXEQ-LCENJUANSA-O ChemAxon polar_surface_area 292.82 ChemAxon refractivity 150.65 ChemAxon polarizability 59.23 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 17 ChemAxon donor_count 12 ChemAxon physiological_charge -1 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 303343 Specdb::MsMs 303344 Specdb::MsMs 303345 Specdb::MsMs 2620724 Specdb::MsMs 2620725 Specdb::MsMs 2620726 Specdb::NmrOneD 47742 Specdb::NmrOneD 47743 Specdb::NmrOneD 47744 Specdb::NmrOneD 47745 Specdb::NmrOneD 47746 Specdb::NmrOneD 47747 Specdb::NmrOneD 47748 Specdb::NmrOneD 47749 Specdb::NmrOneD 47750 Specdb::NmrOneD 47751 Specdb::NmrOneD 47752 Specdb::NmrOneD 47753 Specdb::NmrOneD 47754 Specdb::NmrOneD 47755 Specdb::NmrOneD 47756 Specdb::NmrOneD 47757 Specdb::NmrOneD 47758 Specdb::NmrOneD 47759 Specdb::NmrOneD 47760 Specdb::NmrOneD 47761 Specdb::CMs 16890 Specdb::CMs 47403 Specdb::CMs 572657 Specdb::CMs 572658 Specdb::CMs 572659 Specdb::CMs 572660 Specdb::CMs 572661 Specdb::CMs 572662 Specdb::CMs 572663 Specdb::CMs 572664 Specdb::CMs 572665 Specdb::CMs 572666 Specdb::CMs 572667 Specdb::CMs 572668 Specdb::CMs 572669 Specdb::CMs 572670 Specdb::CMs 572671 Specdb::CMs 572672 Specdb::CMs 572673 Specdb::CMs 572674 Specdb::CMs 572675 Specdb::CMs 572676 Specdb::CMs 572677 Specdb::CMs 572678 Specdb::CMs 572679 HMDB41594 #<Reference:0x000055ce31e03378> Blackcurrant Type 1 specific Ribes nigrum 78511 Flaxseed Type 1 specific Linum usitatissimum 4006 Garden onion (var.) Type 1 specific Allium cepa var. cepa 4679 6.5 6.5 6.5 mg/100 g