1.0 2010-04-08 22:13:20 UTC 2019-11-26 03:15:18 UTC FDB017829 Graveobioside A Isolated from Apium graveolens (celery seeds) and Petroselinum crispum (parsley). Graveobioside A is found in wild celery, herbs and spices, and green vegetables. Graveobioside A C26H28O15 580.4915 580.142820226 7-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-chromen-4-one 7-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one 63808-23-1 OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(O)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O InChI=1S/C26H28O15/c27-7-18-20(33)21(34)22(41-25-23(35)26(36,8-28)9-37-25)24(40-18)38-11-4-14(31)19-15(32)6-16(39-17(19)5-11)10-1-2-12(29)13(30)3-10/h1-6,18,20-25,27-31,33-36H,7-9H2 YSXNEFJASLJGTK-UHFFFAOYSA-N belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Flavonoid-3-O-glycosides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals Benzene and substituted derivatives Carbonyl compounds Carboxylic acid esters Catechols Chromones Flavones Heteroaromatic compounds Hexoses Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Primary alcohols Pyranones and derivatives Secondary alcohols Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid derivative Carboxylic acid ester Catechol Chromone Flavone Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hexose monosaccharide Hydrocarbon derivative Hydroxyflavonoid Monocarboxylic acid or derivatives Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Primary alcohol Pyran Pyranone Secondary alcohol Vinylogous acid logp -0.17 ALOGPS logs -2.52 ALOGPS solubility 1.77e+00 g/l ALOGPS melting_point Mp 259-261° (251-252°) logp -1.1 ChemAxon pka_strongest_acidic 8.3 ChemAxon pka_strongest_basic -3.1 ChemAxon iupac 7-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-chromen-4-one ChemAxon average_mass 580.4915 ChemAxon mono_mass 580.142820226 ChemAxon smiles OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(O)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O ChemAxon formula C26H28O15 ChemAxon inchi InChI=1S/C26H28O15/c27-7-18-20(33)21(34)22(41-25-23(35)26(36,8-28)9-37-25)24(40-18)38-11-4-14(31)19-15(32)6-16(39-17(19)5-11)10-1-2-12(29)13(30)3-10/h1-6,18,20-25,27-31,33-36H,7-9H2 ChemAxon inchikey YSXNEFJASLJGTK-UHFFFAOYSA-N ChemAxon polar_surface_area 245.29 ChemAxon refractivity 133.71 ChemAxon polarizability 56.28 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 15 ChemAxon donor_count 9 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 76053 Specdb::MsMs 76054 Specdb::MsMs 76055 Specdb::MsMs 135789 Specdb::MsMs 135790 Specdb::MsMs 135791 Specdb::MsMs 2420211 Specdb::MsMs 2420212 Specdb::MsMs 2420213 Specdb::MsMs 2545474 Specdb::MsMs 2545475 Specdb::MsMs 2545476 Specdb::CMs 9583 Specdb::CMs 45839 Specdb::CMs 282542 Specdb::CMs 394767 Specdb::CMs 394768 Specdb::CMs 394769 Specdb::CMs 394770 Specdb::CMs 394771 Specdb::CMs 394772 Specdb::CMs 394773 Specdb::CMs 394774 Specdb::CMs 394775 Specdb::CMs 394776 Specdb::CMs 394777 Specdb::CMs 394778 Specdb::CMs 394779 Specdb::CMs 394780 Specdb::CMs 394781 Specdb::CMs 394782 Specdb::CMs 394783 Specdb::CMs 394784 Specdb::CMs 394785 Specdb::CMs 394786 Specdb::CMs 394787 Specdb::CMs 394788 Specdb::NmrOneD 26782 Specdb::NmrOneD 26783 Specdb::NmrOneD 26784 Specdb::NmrOneD 26785 Specdb::NmrOneD 26786 Specdb::NmrOneD 26787 Specdb::NmrOneD 26788 Specdb::NmrOneD 26789 Specdb::NmrOneD 26790 Specdb::NmrOneD 26791 Specdb::NmrOneD 26792 Specdb::NmrOneD 26793 Specdb::NmrOneD 26794 Specdb::NmrOneD 26795 Specdb::NmrOneD 26796 Specdb::NmrOneD 26797 Specdb::NmrOneD 26798 Specdb::NmrOneD 26799 Specdb::NmrOneD 26800 Specdb::NmrOneD 26801 HMDB38469 #<Reference:0x000055ce2f62a428> Green vegetables Unknown generic Herbs and Spices Unknown generic Wild celery Type 1 specific Apium graveolens 4045