1.0 2010-04-08 22:15:00 UTC 2019-11-26 03:18:52 UTC FDB020394 Cicerin 7-(6-malonylglucoside) Constituent of Cicer arietinum (chickpea). Cicerin 7-(6-malonylglucoside) is found in pulses. Cicerin 7-(6-malonylglucoside) Cicerin 7-O-(6-O-malonyl-b-D-glucopyranoside) Cicerin 7-O-(6-O-malonyl-b-D-glucoside) C26H26O15 578.4756 578.127170162 3-oxo-3-[(3,4,5-trihydroxy-6-{[5-hydroxy-3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid 3-oxo-3-[(3,4,5-trihydroxy-6-{[5-hydroxy-3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid 146367-93-3 COC1=CC2=C(OCO2)C=C1C1COC2=CC(OC3OC(COC(=O)CC(O)=O)C(O)C(O)C3O)=CC(O)=C2C1=O InChI=1S/C26H26O15/c1-35-14-5-16-15(38-9-39-16)4-11(14)12-7-36-17-3-10(2-13(27)21(17)22(12)31)40-26-25(34)24(33)23(32)18(41-26)8-37-20(30)6-19(28)29/h2-5,12,18,23-27,32-34H,6-9H2,1H3,(H,28,29) LTKZEZHCMRVAQG-UHFFFAOYSA-N belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. Isoflavonoid O-glycosides Organic compounds Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Aromatic heteropolycyclic compounds 1,3-dicarbonyl compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 2'-O-methylated isoflavonoids Acetals Alkyl aryl ethers Anisoles Aryl alkyl ketones Benzodioxoles Carboxylic acid esters Carboxylic acids Chromones Dicarboxylic acids and derivatives Hydrocarbon derivatives Hydroxyisoflavonoids Isoflavanols Isoflavanones Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Polyols Secondary alcohols Vinylogous acids 1,3-dicarbonyl compound 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 2p-methoxyisoflavonoid-skeleton Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Aryl alkyl ketone Aryl ketone Benzenoid Benzodioxole Benzopyran Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Chromane Chromone Dicarboxylic acid or derivatives Ether Glycosyl compound Hydrocarbon derivative Hydroxyisoflavonoid Isoflavan Isoflavanol Isoflavanone Isoflavonoid o-glycoside Isoflavonoid-7-o-glycoside Ketone Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenolic glycoside Polyol Secondary alcohol Vinylogous acid logp 0.37 ALOGPS logs -2.89 ALOGPS solubility 7.42e-01 g/l ALOGPS logp 0.56 ChemAxon pka_strongest_acidic 3.37 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 3-oxo-3-[(3,4,5-trihydroxy-6-{[5-hydroxy-3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid ChemAxon average_mass 578.4756 ChemAxon mono_mass 578.127170162 ChemAxon smiles COC1=CC2=C(OCO2)C=C1C1COC2=CC(OC3OC(COC(=O)CC(O)=O)C(O)C(O)C3O)=CC(O)=C2C1=O ChemAxon formula C26H26O15 ChemAxon inchi InChI=1S/C26H26O15/c1-35-14-5-16-15(38-9-39-16)4-11(14)12-7-36-17-3-10(2-13(27)21(17)22(12)31)40-26-25(34)24(33)23(32)18(41-26)8-37-20(30)6-19(28)29/h2-5,12,18,23-27,32-34H,6-9H2,1H3,(H,28,29) ChemAxon inchikey LTKZEZHCMRVAQG-UHFFFAOYSA-N ChemAxon polar_surface_area 216.97 ChemAxon refractivity 129.57 ChemAxon polarizability 53.87 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 14 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 25131 Specdb::CMs 46854 Specdb::CMs 282466 Specdb::CMs 378608 Specdb::CMs 378609 Specdb::CMs 378610 Specdb::CMs 378611 Specdb::CMs 378612 Specdb::CMs 378613 Specdb::CMs 378614 Specdb::CMs 378615 Specdb::CMs 378616 Specdb::CMs 378617 Specdb::CMs 378618 Specdb::CMs 378619 Specdb::CMs 378620 Specdb::CMs 378621 Specdb::CMs 378622 Specdb::CMs 378623 Specdb::CMs 378624 Specdb::CMs 378625 Specdb::CMs 378626 Specdb::CMs 378627 Specdb::CMs 378628 Specdb::CMs 378629 Specdb::MsMs 321715 Specdb::MsMs 321716 Specdb::MsMs 321717 Specdb::MsMs 369406 Specdb::MsMs 369407 Specdb::MsMs 369408 Specdb::MsMs 2371522 Specdb::MsMs 2371523 Specdb::MsMs 2371524 Specdb::MsMs 2564208 Specdb::MsMs 2564209 Specdb::MsMs 2564210 HMDB40604 #<Reference:0x000055ce31d6e048> Pulses Unknown generic