1.0 2010-04-08 22:13:46 UTC 2019-11-26 03:16:18 UTC FDB018538 (R)-Rutaretin 1'-(6''-sinapoylglucoside) Constituent of Apium graveolens. (R)-Rutaretin 1'-(6''-sinapoylglucoside) is found in green vegetables. (R)-Rutaretin 1'-(6''-sinapoylglucoside) (R)-Rutaretin 1'-O-[4-hydroxy-3,5-dimethoxycinnamoyl-(->6)-b-D-glucopyranoside] (R)-Rutaretin 1'-O-[sinapoyl-(->6)-b-D-glucoside] C31H34O14 630.5933 630.194855796 {3,4,5-trihydroxy-6-[(2-{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 {3,4,5-trihydroxy-6-[(2-{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 617-45-8 COC1=CC(\C=C\C(=O)OCC2OC(OC(C)(C)C3CC4=C(O3)C(O)=C3OC(=O)C=CC3=C4)C(O)C(O)C2O)=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+ IVHSSCUMYDHEGB-FNORWQNLSA-N belongs to the class of organic compounds known as psoralens. These 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. Psoralens Organic compounds Phenylpropanoids and polyketides Coumarins and derivatives Furanocoumarins Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-4-unsubstituted benzenoids Acetals Alkyl aryl ethers Anisoles Carbonyl compounds Cinnamic acid esters Coumarans Coumaric acids and derivatives Dimethoxybenzenes Enoate esters Fatty acid esters Heteroaromatic compounds Hydrocarbon derivatives Lactones Methoxyphenols Monocarboxylic acids and derivatives Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenoxy compounds Polyols Pyranones and derivatives Secondary alcohols Styrenes 1-benzopyran 1-hydroxy-4-unsubstituted benzenoid Acetal Alcohol Alkyl aryl ether Alpha,beta-unsaturated carboxylic ester Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cinnamic acid ester Cinnamic acid or derivatives Coumaran Coumaric acid or derivatives Dimethoxybenzene Enoate ester Ether Fatty acid ester Fatty acyl Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxycinnamic acid or derivatives Lactone M-dimethoxybenzene Methoxybenzene Methoxyphenol Monocarboxylic acid or derivatives Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenoxy compound Polyol Psoralen Pyran Pyranone Secondary alcohol Styrene logp 2.30 ALOGPS logs -3.70 ALOGPS solubility 1.26e-01 g/l ALOGPS melting_point Mp 166-168° logp 2.72 ChemAxon pka_strongest_acidic 9.27 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac {3,4,5-trihydroxy-6-[(2-{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)OCC2OC(OC(C)(C)C3CC4=C(O3)C(O)=C3OC(=O)C=CC3=C4)C(O)C(O)C2O)=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+ ChemAxon inchikey IVHSSCUMYDHEGB-FNORWQNLSA-N ChemAxon polar_surface_area 199.9 ChemAxon refractivity 155.21 ChemAxon polarizability 63.88 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 12 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 91581 Specdb::MsMs 91582 Specdb::MsMs 91583 Specdb::MsMs 154998 Specdb::MsMs 154999 Specdb::MsMs 155000 Specdb::MsMs 2692529 Specdb::MsMs 2692530 Specdb::MsMs 2692531 Specdb::MsMs 2990276 Specdb::MsMs 2990277 Specdb::MsMs 2990278 Specdb::CMs 26240 Specdb::CMs 583921 Specdb::CMs 583922 Specdb::CMs 583923 Specdb::CMs 583924 Specdb::CMs 583925 Specdb::CMs 583926 Specdb::CMs 583927 Specdb::CMs 583928 Specdb::CMs 583929 Specdb::CMs 583930 Specdb::CMs 583931 Specdb::CMs 583932 Specdb::CMs 583933 Specdb::CMs 583934 Specdb::CMs 583935 Specdb::CMs 583936 Specdb::CMs 583937 Specdb::CMs 583938 Specdb::CMs 583939 Specdb::CMs 583940 Specdb::CMs 583941 Specdb::CMs 583942 Specdb::CMs 583943 Specdb::CMs 583944 HMDB39041 #<Reference:0x000055ce32b49e10> Green vegetables Unknown generic