1.0 2010-04-08 22:13:55 UTC 2019-11-26 03:16:39 UTC FDB018764 Citrusin B Isolated from lemon (Citrus limon) and the round kumquat (Fortunella japonica). Citrusin B is found in lemon, citrus, and fruits. Citrusin B C27H36O13 568.5669 568.215591238 2-[4-(1,3-dihydroxy-2-{4-[(1Z)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenoxy}propyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 2-[4-(1,3-dihydroxy-2-{4-[(1Z)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenoxy}propyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 105279-10-5 COC1=CC(\C=C/CO)=CC(OC)=C1OC(CO)C(O)C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C=C1 InChI=1S/C27H36O13/c1-35-17-11-15(6-7-16(17)39-27-25(34)24(33)23(32)21(13-30)40-27)22(31)20(12-29)38-26-18(36-2)9-14(5-4-8-28)10-19(26)37-3/h4-7,9-11,20-25,27-34H,8,12-13H2,1-3H3/b5-4- XMGKCJUCYBLMBY-PLNGDYQASA-N belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. Lignan glycosides Organic compounds Lignans, neolignans and related compounds Lignan glycosides Aromatic heteromonocyclic compounds Acetals Alkyl aryl ethers Anisoles Aromatic alcohols Cinnamyl alcohols Dimethoxybenzenes Hexoses Hydrocarbon derivatives O-glycosyl compounds Oxacyclic compounds Oxanes Phenolic glycosides Phenoxy compounds Polyols Primary alcohols Secondary alcohols Styrenes Acetal Alcohol Alkyl aryl ether Anisole Aromatic alcohol Aromatic heteromonocyclic compound Benzenoid Cinnamyl alcohol Dimethoxybenzene Ether Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Lignan glycoside M-dimethoxybenzene Methoxybenzene Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol ether Phenolic glycoside Phenoxy compound Polyol Primary alcohol Secondary alcohol Styrene logp 0.24 ALOGPS logs -3.05 ALOGPS solubility 5.06e-01 g/l ALOGPS melting_point Mp 105-106° logp -0.92 ChemAxon pka_strongest_acidic 12.17 ChemAxon pka_strongest_basic -2.5 ChemAxon iupac 2-[4-(1,3-dihydroxy-2-{4-[(1Z)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenoxy}propyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 568.5669 ChemAxon mono_mass 568.215591238 ChemAxon smiles COC1=CC(\C=C/CO)=CC(OC)=C1OC(CO)C(O)C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C=C1 ChemAxon formula C27H36O13 ChemAxon inchi InChI=1S/C27H36O13/c1-35-17-11-15(6-7-16(17)39-27-25(34)24(33)23(32)21(13-30)40-27)22(31)20(12-29)38-26-18(36-2)9-14(5-4-8-28)10-19(26)37-3/h4-7,9-11,20-25,27-34H,8,12-13H2,1-3H3/b5-4- ChemAxon inchikey XMGKCJUCYBLMBY-PLNGDYQASA-N ChemAxon polar_surface_area 196.99 ChemAxon refractivity 139.71 ChemAxon polarizability 57.77 ChemAxon rotatable_bond_count 13 ChemAxon acceptor_count 13 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 59799 Specdb::MsMs 59800 Specdb::MsMs 59801 Specdb::MsMs 116013 Specdb::MsMs 116014 Specdb::MsMs 116015 Specdb::MsMs 3051119 Specdb::MsMs 3051120 Specdb::MsMs 3051121 Specdb::MsMs 3119299 Specdb::MsMs 3119300 Specdb::MsMs 3119301 Specdb::NmrOneD 31722 Specdb::NmrOneD 31723 Specdb::NmrOneD 31724 Specdb::NmrOneD 31725 Specdb::NmrOneD 31726 Specdb::NmrOneD 31727 Specdb::NmrOneD 31728 Specdb::NmrOneD 31729 Specdb::NmrOneD 31730 Specdb::NmrOneD 31731 Specdb::NmrOneD 31732 Specdb::NmrOneD 31733 Specdb::NmrOneD 31734 Specdb::NmrOneD 31735 Specdb::NmrOneD 31736 Specdb::NmrOneD 31737 Specdb::NmrOneD 31738 Specdb::NmrOneD 31739 Specdb::NmrOneD 31740 Specdb::NmrOneD 31741 Specdb::CMs 15627 Specdb::CMs 46323 Specdb::CMs 282191 Specdb::CMs 364801 Specdb::CMs 364802 Specdb::CMs 364803 Specdb::CMs 364804 Specdb::CMs 364805 Specdb::CMs 364806 Specdb::CMs 364807 Specdb::CMs 364808 Specdb::CMs 364809 Specdb::CMs 364810 Specdb::CMs 364811 Specdb::CMs 364812 Specdb::CMs 364813 Specdb::CMs 364814 Specdb::CMs 364815 Specdb::CMs 364816 Specdb::CMs 364817 Specdb::CMs 364818 Specdb::CMs 364819 Specdb::CMs 364820 Specdb::CMs 364821 Specdb::CMs 364822 HMDB39231 #<Reference:0x000055ce30601f40> Citrus Unknown generic Fruits Unknown generic Lemon Type 1 specific Citrus limon 2708