1.0 2010-04-08 22:11:05 UTC 2019-11-26 03:09:32 UTC FDB014113 Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside] Constituent of Corchorus olitorius (Jew's mallow). Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside] is found in tea, herbs and spices, and green vegetables. 3b,14b-Dihydroxycarda-4,20(22)-dienolide 3-O-[b-D-glucopyranosyl-(1->4)-6-deoxy-b-D-allopyranoside] Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside] Canarigenin 3-O-[b-D-glucopyranosyl-(1->4)-6-deoxy-b-D-allopyranoside] C35H52O13 680.7796 680.34079175 4-{5-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}-2,5-dihydrofuran-2-one 4-{5-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}-5H-furan-2-one 229319-08-8 CC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5(O)C4CCC3=C2)C2=CC(=O)OC2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C35H52O13/c1-16-30(48-32-28(41)26(39)25(38)23(14-36)47-32)27(40)29(42)31(45-16)46-19-6-9-33(2)18(13-19)4-5-22-21(33)7-10-34(3)20(8-11-35(22,34)43)17-12-24(37)44-15-17/h12-13,16,19-23,25-32,36,38-43H,4-11,14-15H2,1-3H3 DVTQQKKQADHWDM-UHFFFAOYSA-N belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Steroidal glycosides Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Aliphatic heteropolycyclic compounds 14-hydroxysteroids Acetals Androstane steroids Butenolides Carbonyl compounds Cyclic alcohols and derivatives Delta-4-steroids Disaccharides Enoate esters Hydrocarbon derivatives Lactones Monocarboxylic acids and derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Steroid lactones Tertiary alcohols 14-hydroxysteroid 2-furanone Acetal Alcohol Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Androstane-skeleton Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Delta-4-steroid Dihydrofuran Disaccharide Enoate ester Glycosyl compound Hydrocarbon derivative Hydroxysteroid Lactone Monocarboxylic acid or derivatives O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Steroid lactone Steroidal glycoside Tertiary alcohol logp -0.23 ALOGPS logs -3.21 ALOGPS solubility 4.17e-01 g/l ALOGPS logp 0.32 ChemAxon pka_strongest_acidic 7.18 ChemAxon pka_strongest_basic 0.27 ChemAxon iupac 4-{5-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}-2,5-dihydrofuran-2-one ChemAxon average_mass 680.7796 ChemAxon mono_mass 680.34079175 ChemAxon smiles CC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5(O)C4CCC3=C2)C2=CC(=O)OC2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O ChemAxon formula C35H52O13 ChemAxon inchi InChI=1S/C35H52O13/c1-16-30(48-32-28(41)26(39)25(38)23(14-36)47-32)27(40)29(42)31(45-16)46-19-6-9-33(2)18(13-19)4-5-22-21(33)7-10-34(3)20(8-11-35(22,34)43)17-12-24(37)44-15-17/h12-13,16,19-23,25-32,36,38-43H,4-11,14-15H2,1-3H3 ChemAxon inchikey DVTQQKKQADHWDM-UHFFFAOYSA-N ChemAxon polar_surface_area 204.83 ChemAxon refractivity 167.62 ChemAxon polarizability 73.59 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 12 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 131418 Specdb::NmrOneD 131419 Specdb::NmrOneD 131420 Specdb::NmrOneD 131421 Specdb::NmrOneD 131422 Specdb::NmrOneD 131423 Specdb::NmrOneD 131424 Specdb::NmrOneD 131425 Specdb::NmrOneD 131426 Specdb::NmrOneD 131427 Specdb::NmrOneD 131428 Specdb::NmrOneD 131429 Specdb::NmrOneD 131430 Specdb::NmrOneD 131431 Specdb::NmrOneD 131432 Specdb::NmrOneD 131433 Specdb::NmrOneD 131434 Specdb::NmrOneD 131435 Specdb::NmrOneD 131436 Specdb::NmrOneD 131437 Specdb::CMs 725425 Specdb::CMs 725426 Specdb::CMs 725427 Specdb::CMs 725428 Specdb::CMs 725429 Specdb::CMs 725430 Specdb::CMs 725431 Specdb::CMs 725432 Specdb::CMs 725433 Specdb::CMs 725434 Specdb::CMs 725435 Specdb::CMs 725436 Specdb::CMs 725437 Specdb::CMs 725438 Specdb::CMs 725439 Specdb::CMs 725440 Specdb::CMs 725441 Specdb::CMs 725442 Specdb::CMs 725443 Specdb::CMs 725444 Specdb::CMs 725445 Specdb::CMs 725446 Specdb::CMs 725447 Specdb::CMs 725448 Specdb::CMs 725449 Specdb::MsMs 98016 Specdb::MsMs 98017 Specdb::MsMs 98018 Specdb::MsMs 162840 Specdb::MsMs 162841 Specdb::MsMs 162842 Specdb::MsMs 2421891 Specdb::MsMs 2421892 Specdb::MsMs 2421893 Specdb::MsMs 2513662 Specdb::MsMs 2513663 Specdb::MsMs 2513664 HMDB35433 #<Reference:0x000055ce30ddb270> Black tea Type 1 Green tea Type 1 Green vegetables Unknown generic Herbal tea Type 1 Herbs and Spices Unknown generic Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442