1.0 2010-04-08 22:12:58 UTC 2019-11-26 03:14:31 UTC FDB017243 Malvidin 3-laminaribioside Isolated from Eugenia jambolana (jambolan). Malvidin 3-laminaribioside is found in java plum and fruits. Malvidin 3-laminaribioside Neflumozide HCL Neflumozide hydrochloride Neflumozide hydrochloride [usan] C29H35O17 655.578 655.187424694 3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1λ⁴-chromen-1-ylium 3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1λ⁴-chromen-1-ylium 55463-07-5 COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1 InChI=1S/C29H34O17/c1-40-15-3-10(4-16(41-2)20(15)34)26-17(7-12-13(33)5-11(32)6-14(12)42-26)43-29-25(39)27(22(36)19(9-31)45-29)46-28-24(38)23(37)21(35)18(8-30)44-28/h3-7,18-19,21-25,27-31,35-39H,8-9H2,1-2H3,(H2-,32,33,34)/p+1 JEUXKMNBLUZESY-UHFFFAOYSA-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 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals Alkyl aryl ethers Anisoles Anthocyanidins Dimethoxybenzenes Disaccharides Flavonoid-3-O-glycosides Heteroaromatic compounds Hydrocarbon derivatives Methoxyphenols O-glycosyl compounds Organic cations Oxacyclic compounds Oxanes Phenoxy compounds Polyols Primary alcohols Secondary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 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 Dimethoxybenzene Disaccharide Ether Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid M-dimethoxybenzene 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 Primary alcohol Secondary alcohol logp -0.07 ALOGPS logs -2.80 ALOGPS solubility 1.11e+00 g/l ALOGPS logp -2 ChemAxon pka_strongest_acidic 6.38 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1λ⁴-chromen-1-ylium ChemAxon average_mass 655.578 ChemAxon mono_mass 655.187424694 ChemAxon smiles COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1 ChemAxon formula C29H35O17 ChemAxon inchi InChI=1S/C29H34O17/c1-40-15-3-10(4-16(41-2)20(15)34)26-17(7-12-13(33)5-11(32)6-14(12)42-26)43-29-25(39)27(22(36)19(9-31)45-29)46-28-24(38)23(37)21(35)18(8-30)44-28/h3-7,18-19,21-25,27-31,35-39H,8-9H2,1-2H3,(H2-,32,33,34)/p+1 ChemAxon inchikey JEUXKMNBLUZESY-UHFFFAOYSA-O ChemAxon polar_surface_area 270.82 ChemAxon refractivity 159.62 ChemAxon polarizability 63.23 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 16 ChemAxon donor_count 10 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 50586 Specdb::MsMs 50587 Specdb::MsMs 50588 Specdb::MsMs 117492 Specdb::MsMs 117493 Specdb::MsMs 117494 Specdb::MsMs 2869845 Specdb::MsMs 2869846 Specdb::MsMs 2869847 Specdb::CMs 13022 Specdb::CMs 651904 Specdb::CMs 651905 Specdb::CMs 651906 Specdb::CMs 651907 Specdb::CMs 651908 Specdb::CMs 651909 Specdb::CMs 651910 Specdb::CMs 651911 Specdb::CMs 651912 Specdb::CMs 651913 Specdb::CMs 651914 Specdb::CMs 651915 Specdb::CMs 651916 Specdb::CMs 651917 Specdb::CMs 651918 Specdb::CMs 651919 Specdb::CMs 651920 Specdb::CMs 651921 Specdb::CMs 651922 Specdb::CMs 651923 Specdb::CMs 651924 Specdb::CMs 651925 Specdb::CMs 651926 Specdb::CMs 651927 Specdb::NmrOneD 24602 Specdb::NmrOneD 24603 Specdb::NmrOneD 24604 Specdb::NmrOneD 24605 Specdb::NmrOneD 24606 Specdb::NmrOneD 24607 Specdb::NmrOneD 24608 Specdb::NmrOneD 24609 Specdb::NmrOneD 24610 Specdb::NmrOneD 24611 Specdb::NmrOneD 24612 Specdb::NmrOneD 24613 Specdb::NmrOneD 24614 Specdb::NmrOneD 24615 Specdb::NmrOneD 24616 Specdb::NmrOneD 24617 Specdb::NmrOneD 24618 Specdb::NmrOneD 24619 Specdb::NmrOneD 24620 Specdb::NmrOneD 24621 HMDB38033 #<Reference:0x000055ce320a7408> Fruits Unknown generic Java plum Type 1 specific Syzygium cumini 260142