1.0 2016-09-30 22:54:01 UTC 2020-04-22 15:10:38 UTC BMDB0002318 BMDB02318 Capsianoside I Capsianside I (2E,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoate C32H52O14 660.7469 660.335706372 (2E,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid capsianoside I 121924-04-7 C\C(CC\C=C(/C)CC(O)\C=C(/C)C(O)=O)=C/CCC(C)(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C=C InChI=1S/C32H52O14/c1-6-32(5,12-8-11-17(2)9-7-10-18(3)13-20(35)14-19(4)29(41)42)46-31-28(26(39)24(37)22(16-34)44-31)45-30-27(40)25(38)23(36)21(15-33)43-30/h6,10-11,14,20-28,30-31,33-40H,1,7-9,12-13,15-16H2,2-5H3,(H,41,42)/b17-11+,18-10+,19-14+ ISQUNAAALVXWGI-DFTZOVBQSA-N belongs to the class of organic compounds known as sophorolipids. These are glycolipids containing a sophorose moiety linked glycosidically to the hydroxyl group of a 17-hydroxy-C18 saturated fatty acid. The carboxyl group of the fatty acid can be linked to the 4'-hydroxyl of the second glucose to form a lactone. Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Sophorolipids Acetals Carbonyl compounds Carboxylic acids Disaccharides Diterpene glycosides Diterpenoids Heterocyclic fatty acids Hydrocarbon derivatives Hydroxy fatty acids Long-chain fatty acids Methyl-branched fatty acids Monocarboxylic acids and derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Unsaturated fatty acids Acetal Alcohol Aliphatic heteromonocyclic compound Branched fatty acid Carbonyl group Carboxylic acid Carboxylic acid derivative Disaccharide Diterpene glycoside Diterpenoid Fatty acid Glycosyl compound Heterocyclic fatty acid Hydrocarbon derivative Hydroxy fatty acid Long-chain fatty acid Methyl-branched fatty acid Monocarboxylic acid or derivatives O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Sophorolipid Terpene glycoside Unsaturated fatty acid Aliphatic heteromonocyclic compounds Solid logp 0.20 ALOGPS logs -3.15 ALOGPS logp 0.39 ChemAxon pka_strongest_acidic 4.84 ChemAxon pka_strongest_basic -3 ChemAxon iupac (2E,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid ChemAxon average_mass 660.7469 ChemAxon mono_mass 660.335706372 ChemAxon smiles C\C(CC\C=C(/C)CC(O)\C=C(/C)C(O)=O)=C/CCC(C)(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C=C ChemAxon formula C32H52O14 ChemAxon inchi InChI=1S/C32H52O14/c1-6-32(5,12-8-11-17(2)9-7-10-18(3)13-20(35)14-19(4)29(41)42)46-31-28(26(39)24(37)22(16-34)44-31)45-30-27(40)25(38)23(36)21(15-33)43-30/h6,10-11,14,20-28,30-31,33-40H,1,7-9,12-13,15-16H2,2-5H3,(H,41,42)/b17-11+,18-10+,19-14+ ChemAxon inchikey ISQUNAAALVXWGI-DFTZOVBQSA-N ChemAxon polar_surface_area 236.06 ChemAxon refractivity 165.87 ChemAxon polarizability 69.7 ChemAxon rotatable_bond_count 17 ChemAxon acceptor_count 14 ChemAxon donor_count 9 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 82068 Specdb::MsMs 82069 Specdb::MsMs 82070 Specdb::MsMs 143328 Specdb::MsMs 143329 Specdb::MsMs 143330 Specdb::MsMs 2437741 Specdb::MsMs 2437742 Specdb::MsMs 2437743 Specdb::MsMs 2527941 Specdb::MsMs 2527942 Specdb::MsMs 2527943 Specdb::CMs 22684 Specdb::CMs 674147 Specdb::CMs 674148 Specdb::CMs 674149 Specdb::CMs 674150 Specdb::CMs 674151 Specdb::CMs 674152 Specdb::CMs 674153 Specdb::CMs 674154 Specdb::CMs 674155 Specdb::CMs 674156 Specdb::CMs 674157 Specdb::CMs 674158 Specdb::CMs 674159 Specdb::CMs 674160 Specdb::CMs 674161 Specdb::CMs 674162 Specdb::CMs 674163 Specdb::CMs 674164 Specdb::CMs 674165 Specdb::CMs 674166 Specdb::CMs 674167 Specdb::CMs 674168 Specdb::CMs 674169 Specdb::CMs 674170 FDB002663 17216190 14610541 169217 C00054648