1.0 2010-04-08 22:13:01 UTC 2019-11-26 03:14:39 UTC FDB017318 Petunidin 3-rutinoside Isolated from Morus species Petunidin 3-rutinoside is found in many foods, some of which are mulberry, fruits, banana, and gooseberry. Petunidin 3-O-rutinoside Petunidin 3-rutinoside C28H33O16 625.552 625.176860008 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium 39824-84-5 COC1=C(O)C(O)=CC(=C1)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C(O)=CC(O)=C2 InChI=1S/C28H32O16/c1-9-19(32)22(35)24(37)27(41-9)40-8-18-21(34)23(36)25(38)28(44-18)43-17-7-12-13(30)5-11(29)6-15(12)42-26(17)10-3-14(31)20(33)16(4-10)39-2/h3-7,9,18-19,21-25,27-28,32,34-38H,8H2,1-2H3,(H3-,29,30,31,33)/p+1/t9-,18+,19-,21+,22+,23-,24+,25+,27+,28+/m0/s1 IWTWNQZWPPSSQB-MTUZZJJTSA-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'-O-methylated flavonoids 3'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals Alkyl aryl ethers Anisoles Anthocyanidins Catechols Disaccharides Flavonoid-3-O-glycosides Heteroaromatic compounds Hydrocarbon derivatives Methoxybenzenes Methoxyphenols O-glycosyl compounds Organic cations Oxacyclic compounds Oxanes Phenoxy compounds Polyols Secondary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 3p-methoxyflavonoid-skeleton 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Alkyl aryl ether Anisole Anthocyanidin Anthocyanidin-3-o-glycoside Aromatic heteropolycyclic compound Benzenoid Benzopyran Catechol Disaccharide Ether Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Methoxybenzene Methoxyphenol Monocyclic benzene moiety O-glycosyl compound Organic cation Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenoxy compound Polyol Secondary alcohol logp 0.76 ALOGPS logs -2.90 ALOGPS solubility 8.34e-01 g/l ALOGPS logp -0.9 ChemAxon pka_strongest_acidic 6.39 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium ChemAxon average_mass 625.552 ChemAxon mono_mass 625.176860008 ChemAxon smiles COC1=C(O)C(O)=CC(=C1)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C(O)=CC(O)=C2 ChemAxon formula C28H33O16 ChemAxon inchi InChI=1S/C28H32O16/c1-9-19(32)22(35)24(37)27(41-9)40-8-18-21(34)23(36)25(38)28(44-18)43-17-7-12-13(30)5-11(29)6-15(12)42-26(17)10-3-14(31)20(33)16(4-10)39-2/h3-7,9,18-19,21-25,27-28,32,34-38H,8H2,1-2H3,(H3-,29,30,31,33)/p+1/t9-,18+,19-,21+,22+,23-,24+,25+,27+,28+/m0/s1 ChemAxon inchikey IWTWNQZWPPSSQB-MTUZZJJTSA-O ChemAxon polar_surface_area 261.59 ChemAxon refractivity 153.59 ChemAxon polarizability 59.9 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 15 ChemAxon donor_count 10 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 78882 Specdb::MsMs 78883 Specdb::MsMs 78884 Specdb::MsMs 139362 Specdb::MsMs 139363 Specdb::MsMs 139364 Specdb::MsMs 2608878 Specdb::MsMs 2608879 Specdb::MsMs 2608880 Specdb::CMs 10449 Specdb::CMs 45675 Specdb::CMs 564462 Specdb::CMs 564463 Specdb::CMs 564464 Specdb::CMs 564465 Specdb::CMs 564466 Specdb::CMs 564467 Specdb::CMs 564468 Specdb::CMs 564469 Specdb::CMs 564470 Specdb::CMs 564471 Specdb::CMs 564472 Specdb::CMs 564473 Specdb::CMs 564474 Specdb::CMs 564475 Specdb::CMs 564476 Specdb::CMs 564477 Specdb::CMs 564478 Specdb::CMs 564479 Specdb::CMs 564480 Specdb::CMs 564481 Specdb::CMs 564482 Specdb::CMs 564483 Specdb::CMs 564484 Specdb::NmrOneD 24942 Specdb::NmrOneD 24943 Specdb::NmrOneD 24944 Specdb::NmrOneD 24945 Specdb::NmrOneD 24946 Specdb::NmrOneD 24947 Specdb::NmrOneD 24948 Specdb::NmrOneD 24949 Specdb::NmrOneD 24950 Specdb::NmrOneD 24951 Specdb::NmrOneD 24952 Specdb::NmrOneD 24953 Specdb::NmrOneD 24954 Specdb::NmrOneD 24955 Specdb::NmrOneD 24956 Specdb::NmrOneD 24957 Specdb::NmrOneD 24958 Specdb::NmrOneD 24959 Specdb::NmrOneD 24960 Specdb::NmrOneD 24961 HMDB38098 #<Reference:0x000055ce31e26670> Banana Type 1 specific Musa acuminata 4641 Black chokeberry Type 1 specific Photinia melanocarpa 661339 0.0 0.0 0.0 mg/100 g Black elderberry Type 1 specific Sambucus nigra 4202 0.0 0.0 0.0 mg/100 g Blackcurrant Type 1 specific Ribes nigrum 78511 4.092728 4.09272786 4.09272786 mg/100 g Fruits Unknown generic Gooseberry Type 1 specific Ribes uva-crispa 135518 0.0 0.0 0.0 mg/100 g Mulberry Type 1 specific Morus 3497 Potato Type 1 specific Solanum tuberosum 4113 Redcurrant Type 1 specific Ribes rubrum 175228 0.0 0.0 0.0 mg/100 g