1.0 2010-04-08 22:15:25 UTC 2019-11-26 03:19:46 UTC FDB021022 Corchorosol A Constituent of Corchorus olitorius (Jew's mallow). Corchorosol A is found in tea, herbs and spices, and green vegetables. Corchorosol A Helveticosol C29H44O9 536.6543 536.298533006 4-{5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-7,11-dihydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-2,5-dihydrofuran-2-one 4-{5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-7,11-dihydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-5H-furan-2-one 23838-13-3 CC1OC(CC(O)C1O)OC1CCC2(CO)C3CCC4(C)C(CCC4(O)C3CCC2(O)C1)C1=CC(=O)OC1 InChI=1S/C29H44O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,16,18-22,24-25,30-31,33-35H,3-10,12-15H2,1-2H3 KISYRRMFQYIIFQ-UHFFFAOYSA-N belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety. Cardenolide glycosides and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones Aliphatic heteropolycyclic compounds 14-hydroxysteroids Acetals Butenolides Carbonyl compounds Cyclic alcohols and derivatives Enoate esters Hexoses Hydrocarbon derivatives Lactones Monocarboxylic acids and derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Primary alcohols Secondary alcohols Steroidal glycosides Tertiary alcohols 14-hydroxysteroid 19-hydroxysteroid 2-furanone 5-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cardanolide-glycoside Cyclic alcohol Dihydrofuran Enoate ester Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Hydroxysteroid Lactone Monocarboxylic acid or derivatives Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Primary alcohol Secondary alcohol Steroidal glycoside Tertiary alcohol logp 0.02 ALOGPS logs -3.30 ALOGPS solubility 2.70e-01 g/l ALOGPS logp 0.73 ChemAxon pka_strongest_acidic 7.18 ChemAxon pka_strongest_basic 0.24 ChemAxon iupac 4-{5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-7,11-dihydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-2,5-dihydrofuran-2-one ChemAxon average_mass 536.6543 ChemAxon mono_mass 536.298533006 ChemAxon smiles CC1OC(CC(O)C1O)OC1CCC2(CO)C3CCC4(C)C(CCC4(O)C3CCC2(O)C1)C1=CC(=O)OC1 ChemAxon formula C29H44O9 ChemAxon inchi InChI=1S/C29H44O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,16,18-22,24-25,30-31,33-35H,3-10,12-15H2,1-2H3 ChemAxon inchikey KISYRRMFQYIIFQ-UHFFFAOYSA-N ChemAxon polar_surface_area 145.91 ChemAxon refractivity 136.26 ChemAxon polarizability 58.76 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 8 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 8708 Specdb::MsMs 8709 Specdb::MsMs 8710 Specdb::MsMs 15380 Specdb::MsMs 15381 Specdb::MsMs 15382 Specdb::MsMs 2394385 Specdb::MsMs 2394386 Specdb::MsMs 2394387 Specdb::MsMs 2571668 Specdb::MsMs 2571669 Specdb::MsMs 2571670 Specdb::CMs 19804 Specdb::CMs 47140 Specdb::CMs 256703 Specdb::CMs 256704 Specdb::CMs 256705 Specdb::CMs 256706 Specdb::CMs 256707 Specdb::CMs 256708 Specdb::CMs 256709 Specdb::CMs 256710 Specdb::CMs 256711 Specdb::CMs 256712 Specdb::CMs 256713 Specdb::CMs 256714 Specdb::CMs 256715 Specdb::CMs 256716 Specdb::CMs 256717 Specdb::CMs 256718 Specdb::CMs 256719 Specdb::CMs 256720 Specdb::CMs 256721 Specdb::CMs 256722 Specdb::CMs 256723 Specdb::CMs 256724 Specdb::CMs 256725 HMDB41137 #<Reference:0x000055ce32b488f8> 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