1.0 2010-04-08 22:12:42 UTC 2019-11-26 03:13:53 UTC FDB016875 Isorhamnetin 3-O-b-D-glucofuranoside 4'-O-a-L-rhamnopyranoside Isolated from Pastinaca sativa (parsnip). Isorhamnetin 3-O-b-D-glucofuranoside 4'-O-a-L-rhamnopyranoside is found in parsnip and root vegetables. Pasternoside C28H32O16 624.5441 624.169034976 3-{[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-5,7-dihydroxy-2-{3-methoxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}-4H-chromen-4-one 3-{[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-5,7-dihydroxy-2-{3-methoxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}chromen-4-one 10576-85-9 COC1=C(OC2OC(C)C(O)C(O)C2O)C=CC(=C1)C1=C(OC2OC(C(O)CO)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C28H32O16/c1-9-18(33)20(35)22(37)27(40-9)42-14-4-3-10(5-15(14)39-2)24-26(19(34)17-12(31)6-11(30)7-16(17)41-24)44-28-23(38)21(36)25(43-28)13(32)8-29/h3-7,9,13,18,20-23,25,27-33,35-38H,8H2,1-2H3 ZLIPIZSDFWLLOS-UHFFFAOYSA-N belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Aromatic monoterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acryloyl compounds Enones Hydrocarbon derivatives Ketones Monocyclic monoterpenoids Organic oxides Ortho cresols Toluenes 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Acryloyl-group Alpha,beta-unsaturated ketone Aromatic homomonocyclic compound Aromatic monoterpenoid Benzenoid Carbonyl group Enone Hydrocarbon derivative Ketone Monocyclic benzene moiety Monocyclic monoterpenoid O-cresol Organic oxide Organic oxygen compound Organooxygen compound P-cymene Phenol Toluene logp -0.01 ALOGPS logs -2.50 ALOGPS solubility 1.96e+00 g/l ALOGPS melting_point Mp 235-237° logp -1.2 ChemAxon pka_strongest_acidic 6.44 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac 3-{[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-5,7-dihydroxy-2-{3-methoxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}-4H-chromen-4-one ChemAxon average_mass 624.5441 ChemAxon mono_mass 624.169034976 ChemAxon smiles COC1=C(OC2OC(C)C(O)C(O)C2O)C=CC(=C1)C1=C(OC2OC(C(O)CO)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1 ChemAxon formula C28H32O16 ChemAxon inchi InChI=1S/C28H32O16/c1-9-18(33)20(35)22(37)27(40-9)42-14-4-3-10(5-15(14)39-2)24-26(19(34)17-12(31)6-11(30)7-16(17)41-24)44-28-23(38)21(36)25(43-28)13(32)8-29/h3-7,9,13,18,20-23,25,27-33,35-38H,8H2,1-2H3 ChemAxon inchikey ZLIPIZSDFWLLOS-UHFFFAOYSA-N ChemAxon polar_surface_area 254.52 ChemAxon refractivity 144.36 ChemAxon polarizability 60.38 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 16 ChemAxon donor_count 9 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 8225 Specdb::MsMs 8226 Specdb::MsMs 8227 Specdb::MsMs 14897 Specdb::MsMs 14898 Specdb::MsMs 14899 Specdb::MsMs 2777738 Specdb::MsMs 2777739 Specdb::MsMs 2777740 Specdb::MsMs 2901192 Specdb::MsMs 2901193 Specdb::MsMs 2901194 Specdb::NmrOneD 22702 Specdb::NmrOneD 22703 Specdb::NmrOneD 22704 Specdb::NmrOneD 22705 Specdb::NmrOneD 22706 Specdb::NmrOneD 22707 Specdb::NmrOneD 22708 Specdb::NmrOneD 22709 Specdb::NmrOneD 22710 Specdb::NmrOneD 22711 Specdb::NmrOneD 22712 Specdb::NmrOneD 22713 Specdb::NmrOneD 22714 Specdb::NmrOneD 22715 Specdb::NmrOneD 22716 Specdb::NmrOneD 22717 Specdb::NmrOneD 22718 Specdb::NmrOneD 22719 Specdb::NmrOneD 22720 Specdb::NmrOneD 22721 Specdb::CMs 24358 Specdb::CMs 45522 Specdb::CMs 558307 Specdb::CMs 558308 Specdb::CMs 558309 Specdb::CMs 558310 Specdb::CMs 558311 Specdb::CMs 558312 Specdb::CMs 558313 Specdb::CMs 558314 Specdb::CMs 558315 Specdb::CMs 558316 Specdb::CMs 558317 Specdb::CMs 558318 Specdb::CMs 558319 Specdb::CMs 558320 Specdb::CMs 558321 Specdb::CMs 558322 Specdb::CMs 558323 Specdb::CMs 558324 Specdb::CMs 558325 Specdb::CMs 558326 Specdb::CMs 558327 Specdb::CMs 558328 Specdb::CMs 558329 HMDB37743 #<Reference:0x000055ce316ffae0> Parsnip Type 1 specific Pastinaca sativa 4041 Root vegetables Unknown generic