1.0 2010-04-08 22:09:49 UTC 2019-11-26 03:05:24 UTC FDB011782 Pelargonidin 3-sophoroside Isolated from petals of Papaver rhoeas (corn poppy). Pelargonidin 3-sophoroside is found in scarlet bean and red raspberry. Pelargonidin 3-O-sophoroside Pelargonidin 3-sophoroside C28H33O14 593.5532 593.187030764 3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-1λ⁴-chromen-1-ylium 3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-1λ⁴-chromen-1-ylium 54542-60-8 C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O InChI=1S/C28H32O14/c1-11-21(34)22(35)19(9-29)40-27(11)42-26-24(37)23(36)20(10-30)41-28(26)39-18-8-15-16(33)6-14(32)7-17(15)38-25(18)12-2-4-13(31)5-3-12/h2-8,11,19-24,26-30,34-37H,9-10H2,1H3,(H2-,31,32,33)/p+1/t11-,19-,20-,21-,22-,23-,24+,26-,27+,28-/m1/s1 MJCMQFQZXCYZOU-ZKUUPHCGSA-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 Disaccharides Flavonoid-3-O-glycosides Heteroaromatic compounds Hydrocarbon derivatives O-glycosyl compounds Organic cations Oxacyclic compounds Oxanes Primary alcohols 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 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 Primary alcohol Secondary alcohol logp 0.70 ALOGPS logs -3.02 ALOGPS solubility 6.00e-01 g/l ALOGPS logp -0.12 ChemAxon pka_strongest_acidic 6.4 ChemAxon pka_strongest_basic -3 ChemAxon iupac 3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-1λ⁴-chromen-1-ylium ChemAxon average_mass 593.5532 ChemAxon mono_mass 593.187030764 ChemAxon smiles C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O ChemAxon formula C28H33O14 ChemAxon inchi InChI=1S/C28H32O14/c1-11-21(34)22(35)19(9-29)40-27(11)42-26-24(37)23(36)20(10-30)41-28(26)39-18-8-15-16(33)6-14(32)7-17(15)38-25(18)12-2-4-13(31)5-3-12/h2-8,11,19-24,26-30,34-37H,9-10H2,1H3,(H2-,31,32,33)/p+1/t11-,19-,20-,21-,22-,23-,24+,26-,27+,28-/m1/s1 ChemAxon inchikey MJCMQFQZXCYZOU-ZKUUPHCGSA-O ChemAxon polar_surface_area 232.13 ChemAxon refractivity 149.8 ChemAxon polarizability 58.59 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 13 ChemAxon donor_count 9 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 65544 Specdb::MsMs 65545 Specdb::MsMs 65546 Specdb::MsMs 122961 Specdb::MsMs 122962 Specdb::MsMs 122963 Specdb::MsMs 2730910 Specdb::MsMs 2730911 Specdb::MsMs 2730912 Specdb::NmrOneD 121518 Specdb::NmrOneD 121519 Specdb::NmrOneD 121520 Specdb::NmrOneD 121521 Specdb::NmrOneD 121522 Specdb::NmrOneD 121523 Specdb::NmrOneD 121524 Specdb::NmrOneD 121525 Specdb::NmrOneD 121526 Specdb::NmrOneD 121527 Specdb::NmrOneD 121528 Specdb::NmrOneD 121529 Specdb::NmrOneD 121530 Specdb::NmrOneD 121531 Specdb::NmrOneD 121532 Specdb::NmrOneD 121533 Specdb::NmrOneD 121534 Specdb::NmrOneD 121535 Specdb::NmrOneD 121536 Specdb::NmrOneD 121537 Specdb::CMs 19711 Specdb::CMs 43436 Specdb::CMs 282947 Specdb::CMs 425143 Specdb::CMs 425144 Specdb::CMs 425145 Specdb::CMs 425146 Specdb::CMs 425147 Specdb::CMs 425148 Specdb::CMs 425149 Specdb::CMs 425150 Specdb::CMs 425151 Specdb::CMs 425152 Specdb::CMs 425153 Specdb::CMs 425154 Specdb::CMs 425155 Specdb::CMs 425156 Specdb::CMs 425157 Specdb::CMs 425158 Specdb::CMs 425159 Specdb::CMs 425160 Specdb::CMs 425161 Specdb::CMs 425162 Specdb::CMs 425163 Specdb::CMs 425164 HMDB33679 #<Reference:0x000055ce33202748> Red raspberry Type 1 specific Rubus idaeus 32247 2.991729 2.991729087 2.991729087 mg/100 g Scarlet bean Type 1 specific Phaseolus coccineus 3886