1.0 2010-04-08 22:12:35 UTC 2025-11-19 01:49:10 UTC FDB016694 Ichangic acid 17-beta-D-glucopyranoside Constituent of Citrus aurantium (Seville orange). Ichangic acid 17-beta-D-glucopyranoside is found in citrus. Ichangic acid 17-b-D-glucopyranoside C32H44O15 668.6828 668.268020738 6'-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-4-hydroxy-2'-(2-hydroxypropan-2-yl)-4'a,6'-dimethyl-4',6-dioxo-octahydrodispiro[oxane-3,1'-naphthalene-5',2''-oxirane]-3''-carboxylic acid 6'-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-4-hydroxy-2'-(2-hydroxypropan-2-yl)-4'a,6'-dimethyl-4',6-dioxo-tetrahydro-2'H-dispiro[oxane-3,1'-naphthalene-5',2''-oxirane]-3''-carboxylic acid 617-45-8 CC(C)(O)C1CC(=O)C2(C)C(CCC(C)(C(OC3OC(CO)C(O)C(O)C3O)C3=COC=C3)C22OC2C(O)=O)C11COC(=O)CC1O InChI=1S/C32H44O15/c1-28(2,42)17-9-18(34)30(4)16(31(17)13-44-20(36)10-19(31)35)5-7-29(3,32(30)25(47-32)26(40)41)24(14-6-8-43-12-14)46-27-23(39)22(38)21(37)15(11-33)45-27/h6,8,12,15-17,19,21-25,27,33,35,37-39,42H,5,7,9-11,13H2,1-4H3,(H,40,41) ZOJPKDNYMBAQJP-UHFFFAOYSA-N belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Terpene glycosides Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Aromatic heteropolycyclic compounds Acetals Carboxylic acid esters Carboxylic acids Delta valerolactones Dialkyl ethers Dicarboxylic acids and derivatives Furans Heteroaromatic compounds Hydrocarbon derivatives Ketones Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Oxirane carboxylic acids Polyols Primary alcohols Secondary alcohols Sesquiterpenoids Terpene lactones Tertiary alcohols Acetal Alcohol Aromatic heteropolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Delta valerolactone Delta_valerolactone Dialkyl ether Dicarboxylic acid or derivatives Ether Furan Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Ketone Lactone Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxirane Oxirane carboxylic acid Oxirane carboxylic acid or derivatives Polyol Primary alcohol Secondary alcohol Sesquiterpenoid Terpene glycoside Terpene lactone Tertiary alcohol logp 0.30 ALOGPS logs -2.28 ALOGPS solubility 3.50e+00 g/l ALOGPS logp -1.1 ChemAxon pka_strongest_acidic 3.98 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac 6'-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-4-hydroxy-2'-(2-hydroxypropan-2-yl)-4'a,6'-dimethyl-4',6-dioxo-octahydrodispiro[oxane-3,1'-naphthalene-5',2''-oxirane]-3''-carboxylic acid ChemAxon average_mass 668.6828 ChemAxon mono_mass 668.268020738 ChemAxon smiles CC(C)(O)C1CC(=O)C2(C)C(CCC(C)(C(OC3OC(CO)C(O)C(O)C3O)C3=COC=C3)C22OC2C(O)=O)C11COC(=O)CC1O ChemAxon formula C32H44O15 ChemAxon inchi InChI=1S/C32H44O15/c1-28(2,42)17-9-18(34)30(4)16(31(17)13-44-20(36)10-19(31)35)5-7-29(3,32(30)25(47-32)26(40)41)24(14-6-8-43-12-14)46-27-23(39)22(38)21(37)15(11-33)45-27/h6,8,12,15-17,19,21-25,27,33,35,37-39,42H,5,7,9-11,13H2,1-4H3,(H,40,41) ChemAxon inchikey ZOJPKDNYMBAQJP-UHFFFAOYSA-N ChemAxon polar_surface_area 246.18 ChemAxon refractivity 154.13 ChemAxon polarizability 66.31 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 13 ChemAxon donor_count 7 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 700977 Specdb::CMs 700978 Specdb::CMs 700979 Specdb::CMs 700980 Specdb::CMs 700981 Specdb::CMs 700982 Specdb::CMs 700983 Specdb::CMs 700984 Specdb::CMs 700985 Specdb::CMs 700986 Specdb::CMs 700987 Specdb::CMs 700988 Specdb::CMs 700989 Specdb::CMs 700990 Specdb::CMs 700991 Specdb::CMs 700992 Specdb::CMs 700993 Specdb::CMs 700994 Specdb::CMs 700995 Specdb::CMs 700996 Specdb::CMs 700997 Specdb::CMs 700998 Specdb::CMs 700999 Specdb::CMs 701000 Specdb::CMs 701001 Specdb::MsMs 110046 Specdb::MsMs 110047 Specdb::MsMs 110048 Specdb::MsMs 177627 Specdb::MsMs 177628 Specdb::MsMs 177629 Specdb::MsMs 2474576 Specdb::MsMs 2474577 Specdb::MsMs 2474578 Specdb::MsMs 2490563 Specdb::MsMs 2490564 Specdb::MsMs 2490565 Specdb::NmrOneD 22282 Specdb::NmrOneD 22283 Specdb::NmrOneD 22284 Specdb::NmrOneD 22285 Specdb::NmrOneD 22286 Specdb::NmrOneD 22287 Specdb::NmrOneD 22288 Specdb::NmrOneD 22289 Specdb::NmrOneD 22290 Specdb::NmrOneD 22291 Specdb::NmrOneD 22292 Specdb::NmrOneD 22293 Specdb::NmrOneD 22294 Specdb::NmrOneD 22295 Specdb::NmrOneD 22296 Specdb::NmrOneD 22297 Specdb::NmrOneD 22298 Specdb::NmrOneD 22299 Specdb::NmrOneD 22300 Specdb::NmrOneD 22301 HMDB37590 #<Reference:0x000055ce304aaf48> Citrus Unknown generic