1.0 2010-04-08 22:13:55 UTC 2019-11-26 03:16:38 UTC FDB018763 Citrusin A Isolated from lemon (Citrus limon) and round kumquat (Fortunella japonica) peels. Citrusin A is found in lemon, citrus, and fruits. Citrusin A C26H34O12 538.541 538.205026552 2-[4-(1,3-dihydroxy-2-{4-[(1Z)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenoxy}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-methoxyphenoxy}propyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 105279-09-2 COC1=C(OC(CO)C(O)C2=CC(OC)=C(OC3OC(CO)C(O)C(O)C3O)C=C2)C=CC(\C=C/CO)=C1 InChI=1S/C26H34O12/c1-34-18-10-14(4-3-9-27)5-7-16(18)36-20(12-28)22(30)15-6-8-17(19(11-15)35-2)37-26-25(33)24(32)23(31)21(13-29)38-26/h3-8,10-11,20-33H,9,12-13H2,1-2H3/b4-3- WHKMPWQXESJAPI-ARJAWSKDSA-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 Hexoses Hydrocarbon derivatives Methoxybenzenes 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 Ether Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Lignan glycoside 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 0.22 ALOGPS logs -3.06 ALOGPS solubility 4.68e-01 g/l ALOGPS melting_point Mp 108-109° logp -0.77 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-methoxyphenoxy}propyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 538.541 ChemAxon mono_mass 538.205026552 ChemAxon smiles COC1=C(OC(CO)C(O)C2=CC(OC)=C(OC3OC(CO)C(O)C(O)C3O)C=C2)C=CC(\C=C/CO)=C1 ChemAxon formula C26H34O12 ChemAxon inchi InChI=1S/C26H34O12/c1-34-18-10-14(4-3-9-27)5-7-16(18)36-20(12-28)22(30)15-6-8-17(19(11-15)35-2)37-26-25(33)24(32)23(31)21(13-29)38-26/h3-8,10-11,20-33H,9,12-13H2,1-2H3/b4-3- ChemAxon inchikey WHKMPWQXESJAPI-ARJAWSKDSA-N ChemAxon polar_surface_area 187.76 ChemAxon refractivity 133.24 ChemAxon polarizability 54.95 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 12 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 51201 Specdb::MsMs 51202 Specdb::MsMs 51203 Specdb::MsMs 129093 Specdb::MsMs 129094 Specdb::MsMs 129095 Specdb::MsMs 2380910 Specdb::MsMs 2380911 Specdb::MsMs 2380912 Specdb::MsMs 2558100 Specdb::MsMs 2558101 Specdb::MsMs 2558102 Specdb::NmrOneD 31702 Specdb::NmrOneD 31703 Specdb::NmrOneD 31704 Specdb::NmrOneD 31705 Specdb::NmrOneD 31706 Specdb::NmrOneD 31707 Specdb::NmrOneD 31708 Specdb::NmrOneD 31709 Specdb::NmrOneD 31710 Specdb::NmrOneD 31711 Specdb::NmrOneD 31712 Specdb::NmrOneD 31713 Specdb::NmrOneD 31714 Specdb::NmrOneD 31715 Specdb::NmrOneD 31716 Specdb::NmrOneD 31717 Specdb::NmrOneD 31718 Specdb::NmrOneD 31719 Specdb::NmrOneD 31720 Specdb::NmrOneD 31721 Specdb::CMs 10206 Specdb::CMs 46322 Specdb::CMs 259537 Specdb::CMs 259538 Specdb::CMs 259539 Specdb::CMs 259540 Specdb::CMs 259541 Specdb::CMs 259542 Specdb::CMs 259543 Specdb::CMs 259544 Specdb::CMs 259545 Specdb::CMs 259546 Specdb::CMs 259547 Specdb::CMs 259548 Specdb::CMs 259549 Specdb::CMs 259550 Specdb::CMs 259551 Specdb::CMs 259552 Specdb::CMs 259553 Specdb::CMs 259554 Specdb::CMs 259555 Specdb::CMs 259556 Specdb::CMs 259557 Specdb::CMs 259558 Specdb::CMs 259559 HMDB39230 #<Reference:0x000055ce304b3ad0> Citrus Unknown generic Fruits Unknown generic Lemon Type 1 specific Citrus limon 2708