1.0 2010-04-08 22:07:52 UTC 2020-02-24 19:10:48 UTC FDB007984 Cyanidin 3-glucogalactoside Constituent of Daucus carota (carrot) [CCD]. Cyanidin 3-glucogalactoside is found in wild carrot and carrot. C27H31O16 611.5254 611.161209944 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5R,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}-1λ⁴-chromen-1-ylium 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5R,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}-1λ⁴-chromen-1-ylium 142562-01-4 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)39-8-18-20(34)22(36)24(38)27(43-18)41-16-6-11-13(31)4-10(29)5-15(11)40-25(16)9-1-2-12(30)14(32)3-9/h1-6,17-24,26-28,33-38H,7-8H2,(H3-,29,30,31,32)/p+1/t17-,18-,19-,20+,21+,22+,23-,24-,26-,27-/m1/s1 SOSQBIZNYUDNPG-HGHVJJQGSA-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 Catechols Disaccharides Flavonoid-3-O-glycosides Heteroaromatic compounds Hydrocarbon derivatives O-glycosyl compounds Organic cations Oxacyclic compounds Oxanes Polyols Primary alcohols 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 Benzenoid Benzopyran Catechol 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 Secondary alcohol logp 0.08 ALOGPS logs -2.68 ALOGPS solubility 1.36e+00 g/l ALOGPS logp -1.7 ChemAxon pka_strongest_acidic 6.39 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5R,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}-1λ⁴-chromen-1-ylium ChemAxon average_mass 611.5254 ChemAxon mono_mass 611.161209944 ChemAxon smiles OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ChemAxon formula C27H31O16 ChemAxon inchi InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)39-8-18-20(34)22(36)24(38)27(43-18)41-16-6-11-13(31)4-10(29)5-15(11)40-25(16)9-1-2-12(30)14(32)3-9/h1-6,17-24,26-28,33-38H,7-8H2,(H3-,29,30,31,32)/p+1/t17-,18-,19-,20+,21+,22+,23-,24-,26-,27-/m1/s1 ChemAxon inchikey SOSQBIZNYUDNPG-HGHVJJQGSA-O ChemAxon polar_surface_area 272.59 ChemAxon refractivity 148.67 ChemAxon polarizability 57.84 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 15 ChemAxon donor_count 11 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 ChemAxon Specdb::NmrOneD 18862 Specdb::NmrOneD 18863 Specdb::NmrOneD 18864 Specdb::NmrOneD 18865 Specdb::NmrOneD 18866 Specdb::NmrOneD 18867 Specdb::NmrOneD 18868 Specdb::NmrOneD 18869 Specdb::NmrOneD 18870 Specdb::NmrOneD 18871 Specdb::NmrOneD 18872 Specdb::NmrOneD 18873 Specdb::NmrOneD 18874 Specdb::NmrOneD 18875 Specdb::NmrOneD 18876 Specdb::NmrOneD 18877 Specdb::NmrOneD 18878 Specdb::NmrOneD 18879 Specdb::NmrOneD 18880 Specdb::NmrOneD 18881 Specdb::MsMs 94095 Specdb::MsMs 94096 Specdb::MsMs 94097 Specdb::MsMs 158040 Specdb::MsMs 158041 Specdb::MsMs 158042 Specdb::MsMs 2823170 Specdb::MsMs 2823171 Specdb::MsMs 2823172 Specdb::CMs 13464 Specdb::CMs 42498 Specdb::CMs 516406 Specdb::CMs 516407 Specdb::CMs 516408 Specdb::CMs 516409 Specdb::CMs 516410 Specdb::CMs 516411 Specdb::CMs 516412 Specdb::CMs 516413 Specdb::CMs 516414 Specdb::CMs 516415 Specdb::CMs 516416 Specdb::CMs 516417 Specdb::CMs 516418 Specdb::CMs 516419 Specdb::CMs 516420 Specdb::CMs 516421 Specdb::CMs 516422 Specdb::CMs 516423 Specdb::CMs 516424 Specdb::CMs 516425 Specdb::CMs 516426 Specdb::CMs 516427 Specdb::CMs 516428 HMDB31468 #<Reference:0x000055ce32f4d278> Carrot Type 1 specific Daucus carota ssp. sativus 79200 Wild carrot Type 1 specific Daucus carota 4039