1.0 2010-04-08 22:12:35 UTC 2019-11-26 03:13:38 UTC FDB016693 19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside Isolated from Citrus aurantium (Seville orange). 19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside is found in citrus. 19-Hydroxydeacetylnomilinic acid 17-b-D-glucopyranoside C32H46O16 686.698 686.278585424 5-(2-carboxy-1-hydroxyethyl)-2-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-5-(hydroxymethyl)-6-(2-hydroxypropan-2-yl)-2,8a-dimethyl-8-oxo-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-3'-carboxylic acid 5-(2-carboxy-1-hydroxyethyl)-2-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-5-(hydroxymethyl)-6-(2-hydroxypropan-2-yl)-2,8a-dimethyl-8-oxo-tetrahydro-3H-spiro[naphthalene-1,2'-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)C1(CO)C(O)CC(O)=O InChI=1S/C32H46O16/c1-28(2,44)17-9-18(35)30(4)16(31(17,13-34)19(36)10-20(37)38)5-7-29(3,32(30)25(48-32)26(42)43)24(14-6-8-45-12-14)47-27-23(41)22(40)21(39)15(11-33)46-27/h6,8,12,15-17,19,21-25,27,33-34,36,39-41,44H,5,7,9-11,13H2,1-4H3,(H,37,38)(H,42,43) MCCMYXSRCBDORE-UHFFFAOYSA-N belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. Saccharolipids Organic compounds Lipids and lipid-like molecules Saccharolipids Aromatic heteropolycyclic compounds Acetals Beta hydroxy acids and derivatives Carbocyclic fatty acids Carboxylic acids Dialkyl ethers Dicarboxylic acids and derivatives Furans Heteroaromatic compounds Hydrocarbon derivatives Hydroxy fatty acids Ketones Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Oxirane carboxylic acids Polyols Primary alcohols Secondary alcohols Sesquiterpenoids Terpene glycosides Tertiary alcohols Acetal Alcohol Aromatic heteropolycyclic compound Beta-hydroxy acid Carbocyclic fatty acid Carbonyl group Carboxylic acid Carboxylic acid derivative Dialkyl ether Dicarboxylic acid or derivatives Ether Fatty acyl Furan Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxy acid Hydroxy fatty acid Ketone 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 Saccharolipid Secondary alcohol Sesquiterpenoid Terpene glycoside Tertiary alcohol logp 0.02 ALOGPS logs -1.94 ALOGPS solubility 7.87e+00 g/l ALOGPS logp -1.8 ChemAxon pka_strongest_acidic 3.69 ChemAxon pka_strongest_basic -3 ChemAxon iupac 5-(2-carboxy-1-hydroxyethyl)-2-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-5-(hydroxymethyl)-6-(2-hydroxypropan-2-yl)-2,8a-dimethyl-8-oxo-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-3'-carboxylic acid ChemAxon average_mass 686.698 ChemAxon mono_mass 686.278585424 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)C1(CO)C(O)CC(O)=O ChemAxon formula C32H46O16 ChemAxon inchi InChI=1S/C32H46O16/c1-28(2,44)17-9-18(35)30(4)16(31(17,13-34)19(36)10-20(37)38)5-7-29(3,32(30)25(48-32)26(42)43)24(14-6-8-45-12-14)47-27-23(41)22(40)21(39)15(11-33)46-27/h6,8,12,15-17,19,21-25,27,33-34,36,39-41,44H,5,7,9-11,13H2,1-4H3,(H,37,38)(H,42,43) ChemAxon inchikey MCCMYXSRCBDORE-UHFFFAOYSA-N ChemAxon polar_surface_area 277.41 ChemAxon refractivity 157.63 ChemAxon polarizability 66.95 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 15 ChemAxon donor_count 9 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 20059 Specdb::CMs 733405 Specdb::CMs 733406 Specdb::CMs 733407 Specdb::CMs 733408 Specdb::CMs 733409 Specdb::CMs 733410 Specdb::CMs 733411 Specdb::CMs 733412 Specdb::CMs 733413 Specdb::CMs 733414 Specdb::CMs 733415 Specdb::CMs 733416 Specdb::CMs 733417 Specdb::CMs 733418 Specdb::CMs 733419 Specdb::CMs 733420 Specdb::CMs 733421 Specdb::CMs 733422 Specdb::CMs 733423 Specdb::CMs 733424 Specdb::CMs 733425 Specdb::CMs 733426 Specdb::CMs 733427 Specdb::CMs 733428 Specdb::NmrOneD 22262 Specdb::NmrOneD 22263 Specdb::NmrOneD 22264 Specdb::NmrOneD 22265 Specdb::NmrOneD 22266 Specdb::NmrOneD 22267 Specdb::NmrOneD 22268 Specdb::NmrOneD 22269 Specdb::NmrOneD 22270 Specdb::NmrOneD 22271 Specdb::NmrOneD 22272 Specdb::NmrOneD 22273 Specdb::NmrOneD 22274 Specdb::NmrOneD 22275 Specdb::NmrOneD 22276 Specdb::NmrOneD 22277 Specdb::NmrOneD 22278 Specdb::NmrOneD 22279 Specdb::NmrOneD 22280 Specdb::NmrOneD 22281 Specdb::MsMs 68457 Specdb::MsMs 68458 Specdb::MsMs 68459 Specdb::MsMs 126495 Specdb::MsMs 126496 Specdb::MsMs 126497 Specdb::MsMs 2272851 Specdb::MsMs 2272852 Specdb::MsMs 2272853 Specdb::MsMs 3068719 Specdb::MsMs 3068720 Specdb::MsMs 3068721 HMDB37589 #<Reference:0x000055ce32f1f350> Citrus Unknown generic