1.0 2010-04-08 22:05:06 UTC 2019-11-26 02:56:39 UTC FDB001752 (+)-2,3-Dihydro-9-hydroxy-2[1-(6-sinapinoyl)beta-D-glucosyloxy-1-methylethyl]-7H-furo[3,2-g][1]benzopyran-7-one (+)-2,3-dihydro-9-hydroxy-2[1-(6-sinapinoyl)beta-d-glucosyloxy-1-methylethyl]-7h-furo[3,2-g][1]benzopyran-7-one is a member of the class of compounds known as psoralens. Psoralens are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one (+)-2,3-dihydro-9-hydroxy-2[1-(6-sinapinoyl)beta-d-glucosyloxy-1-methylethyl]-7h-furo[3,2-g][1]benzopyran-7-one is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (+)-2,3-dihydro-9-hydroxy-2[1-(6-sinapinoyl)beta-d-glucosyloxy-1-methylethyl]-7h-furo[3,2-g][1]benzopyran-7-one can be found in wild celery, which makes (+)-2,3-dihydro-9-hydroxy-2[1-(6-sinapinoyl)beta-d-glucosyloxy-1-methylethyl]-7h-furo[3,2-g][1]benzopyran-7-one a potential biomarker for the consumption of this food product. C31H34O14 630.5933 630.194855796 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({2-[(2R)-9-hydroxy-7-oxo-2H,3H,7H-furo[3,2-g]chromen-2-yl]propan-2-yl}oxy)oxan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({2-[(2R)-9-hydroxy-7-oxo-2H,3H-furo[3,2-g]chromen-2-yl]propan-2-yl}oxy)oxan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 115235-61-5 COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OC(C)(C)[C@H]3CC4=CC5=C(OC(=O)C=C5)C(O)=C4O3)[C@H](O)[C@@H](O)[C@@H]2O)=CC(OC)=C1O InChI=1S/C31H34O14/c1-31(2,20-12-16-11-15-6-8-22(33)44-28(15)27(38)29(16)43-20)45-30-26(37)25(36)24(35)19(42-30)13-41-21(32)7-5-14-9-17(39-3)23(34)18(10-14)40-4/h5-11,19-20,24-26,30,34-38H,12-13H2,1-4H3/b7-5+/t19-,20-,24-,25+,26-,30+/m1/s1 IVHSSCUMYDHEGB-XRTQGIEQSA-N belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Triterpene saponins Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Aliphatic heteropolycyclic compounds Acetals Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Fatty acyl glycosides Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glucuronides O-glycosyl compounds Oligosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Pyrans Secondary alcohols Steroids and steroid derivatives Triterpenoids 1-o-glucuronide Acetal Alcohol Aliphatic heteropolycyclic compound Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Fatty acyl Fatty acyl glycoside Glucuronic acid or derivatives Glycosyl compound Hydrocarbon derivative Hydroxy acid Monocarboxylic acid or derivatives O-glucuronide O-glycosyl compound Oligosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Pyran Secondary alcohol Steroid Triterpene saponin Triterpenoid logp 2.30 ALOGPS logs -3.70 ALOGPS solubility 1.26e-01 g/l ALOGPS logp 2.72 ChemAxon pka_strongest_acidic 9.27 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({2-[(2R)-9-hydroxy-7-oxo-2H,3H,7H-furo[3,2-g]chromen-2-yl]propan-2-yl}oxy)oxan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate ChemAxon average_mass 630.5933 ChemAxon mono_mass 630.194855796 ChemAxon smiles COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OC(C)(C)[C@H]3CC4=CC5=C(OC(=O)C=C5)C(O)=C4O3)[C@H](O)[C@@H](O)[C@@H]2O)=CC(OC)=C1O ChemAxon formula C31H34O14 ChemAxon inchi InChI=1S/C31H34O14/c1-31(2,20-12-16-11-15-6-8-22(33)44-28(15)27(38)29(16)43-20)45-30-26(37)25(36)24(35)19(42-30)13-41-21(32)7-5-14-9-17(39-3)23(34)18(10-14)40-4/h5-11,19-20,24-26,30,34-38H,12-13H2,1-4H3/b7-5+/t19-,20-,24-,25+,26-,30+/m1/s1 ChemAxon inchikey IVHSSCUMYDHEGB-XRTQGIEQSA-N ChemAxon polar_surface_area 199.9 ChemAxon refractivity 155.21 ChemAxon polarizability 62.43 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 12 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 84873 Specdb::MsMs 84874 Specdb::MsMs 84875 Specdb::MsMs 146835 Specdb::MsMs 146836 Specdb::MsMs 146837 Specdb::MsMs 3598340 Specdb::MsMs 3598341 Specdb::MsMs 3598342 Specdb::MsMs 3598343 Specdb::MsMs 3598344 Specdb::MsMs 3598345 Wild celery Type 1 specific Apium graveolens 4045