1.0 2010-04-08 22:07:02 UTC 2019-11-26 03:01:00 UTC FDB006197 Calceolarioside E Calceolarioside e belongs to coumaric acids and derivatives class of compounds. Those are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Calceolarioside e is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Calceolarioside e can be found in bitter gourd, which makes calceolarioside e a potential biomarker for the consumption of this food product. C28H34O15 610.5606 610.189770418 4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate 4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate OCC1OC(OCCC2=CC(O)=C(O)C=C2)C(O)C(OC2OCC(O)(CO)C2O)C1OC(=O)\C=C/C1=CC(O)=C(O)C=C1 InChI=1S/C28H34O15/c29-11-20-23(42-21(35)6-3-14-1-4-16(31)18(33)9-14)24(43-27-25(37)28(38,12-30)13-40-27)22(36)26(41-20)39-8-7-15-2-5-17(32)19(34)10-15/h1-6,9-10,20,22-27,29-34,36-38H,7-8,11-13H2/b6-3- MOOYCEWTRITIQB-UTCJRWHESA-N belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Coumaric acids and derivatives Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Aromatic heteromonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acetals Carbonyl compounds Catechols Cinnamic acid esters Disaccharides Enoate esters Fatty acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Primary alcohols Secondary alcohols Styrenes Tertiary alcohols Tetrahydrofurans Tyrosols and derivatives 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Acetal Alcohol Alpha,beta-unsaturated carboxylic ester Aromatic heteromonocyclic compound Benzenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Catechol Cinnamic acid ester Coumaric acid or derivatives Disaccharide Enoate ester Fatty acid ester Fatty acyl Glycosyl compound Hydrocarbon derivative Monocarboxylic acid or derivatives Monocyclic benzene moiety O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Primary alcohol Secondary alcohol Styrene Tertiary alcohol Tetrahydrofuran Tyrosol derivative logp 0.48 ALOGPS logs -2.95 ALOGPS solubility 6.80e-01 g/l ALOGPS logp 0.27 ChemAxon pka_strongest_acidic 9.01 ChemAxon pka_strongest_basic -3.1 ChemAxon iupac 4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate ChemAxon average_mass 610.5606 ChemAxon mono_mass 610.189770418 ChemAxon smiles OCC1OC(OCCC2=CC(O)=C(O)C=C2)C(O)C(OC2OCC(O)(CO)C2O)C1OC(=O)\C=C/C1=CC(O)=C(O)C=C1 ChemAxon formula C28H34O15 ChemAxon inchi InChI=1S/C28H34O15/c29-11-20-23(42-21(35)6-3-14-1-4-16(31)18(33)9-14)24(43-27-25(37)28(38,12-30)13-40-27)22(36)26(41-20)39-8-7-15-2-5-17(32)19(34)10-15/h1-6,9-10,20,22-27,29-34,36-38H,7-8,11-13H2/b6-3- ChemAxon inchikey MOOYCEWTRITIQB-UTCJRWHESA-N ChemAxon polar_surface_area 245.29 ChemAxon refractivity 144.2 ChemAxon polarizability 60.18 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 14 ChemAxon donor_count 9 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 91560 Specdb::MsMs 91561 Specdb::MsMs 91562 Specdb::MsMs 154968 Specdb::MsMs 154969 Specdb::MsMs 154970 Specdb::MsMs 3602636 Specdb::MsMs 3602637 Specdb::MsMs 3602638 Specdb::MsMs 3602639 Specdb::MsMs 3602640 Specdb::MsMs 3602641 Bitter gourd Type 1 specific Momordica charantia 3673