1.0 2010-04-08 22:05:40 UTC 2019-11-26 02:58:32 UTC FDB003145 1,2-Di-O-(8-hexadecenoyl)-3-O-(6-sulfoquinovopyranosyl)glycerol Constituent of the leaves of Byrsonima crassifolia (nance). 1,2-Di-O-(8-hexadecenoyl)-3-O-(6-sulfoquinovopyranosyl)glycerol is found in fruits. 1,2-Di-O-(8-hexadecenoyl)-3-O-(6-sulfoquinovopyranosyl)glycerol C41H74O12S 791.084 790.490098522 (6-{2,3-bis[(8E)-hexadec-8-enoyloxy]propoxy}-3,4,5-trihydroxyoxan-2-yl)methanesulfonic acid (6-{2,3-bis[(8E)-hexadec-8-enoyloxy]propoxy}-3,4,5-trihydroxyoxan-2-yl)methanesulfonic acid CCCCCCC\C=C\CCCCCCC(=O)OCC(COC1OC(CS(O)(=O)=O)C(O)C(O)C1O)OC(=O)CCCCCC\C=C\CCCCCCC InChI=1S/C41H74O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(42)50-31-34(32-51-41-40(46)39(45)38(44)35(53-41)33-54(47,48)49)52-37(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15-18,34-35,38-41,44-46H,3-14,19-33H2,1-2H3,(H,47,48,49)/b17-15+,18-16+ JAJQHMCAOZKADN-YTEMWHBBSA-N belongs to the class of organic compounds known as sulfoquinovosyldiacylglycerols. These are glycerolipids made up of a sulfonic acid linked to the C6 atom of glucose, which in turn is bound to the O3 atom of the a 1,2-diacylglycerol moiety. Sulfoquinovosyldiacylglycerols Organic compounds Lipids and lipid-like molecules Glycerolipids Glycosylglycerols Aliphatic heteromonocyclic compounds Acetals Alkanesulfonic acids Carbonyl compounds Carboxylic acid esters Dicarboxylic acids and derivatives Fatty acid esters Fatty acyl glycosides of mono- and disaccharides Hydrocarbon derivatives Monosaccharides O-glycosyl compounds Organic oxides Organosulfonic acids Oxacyclic compounds Oxanes Polyols Secondary alcohols Sulfonyls Acetal Alcohol Aliphatic heteromonocyclic compound Alkanesulfonic acid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Fatty acid ester Fatty acyl Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide Glycosyl compound Hydrocarbon derivative Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organic sulfonic acid or derivatives Organoheterocyclic compound Organooxygen compound Organosulfonic acid Organosulfonic acid or derivatives Organosulfur compound Oxacycle Oxane Polyol Secondary alcohol Sulfonyl Sulfoquinovosyldiacylglycerol logp 5.29 ALOGPS logs -5.82 ALOGPS solubility 1.19e-03 g/l ALOGPS logp 9.22 ChemAxon pka_strongest_acidic -1.2 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac (6-{2,3-bis[(8E)-hexadec-8-enoyloxy]propoxy}-3,4,5-trihydroxyoxan-2-yl)methanesulfonic acid ChemAxon average_mass 791.084 ChemAxon mono_mass 790.490098522 ChemAxon smiles CCCCCCC\C=C\CCCCCCC(=O)OCC(COC1OC(CS(O)(=O)=O)C(O)C(O)C1O)OC(=O)CCCCCC\C=C\CCCCCCC ChemAxon formula C41H74O12S ChemAxon inchi InChI=1S/C41H74O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(42)50-31-34(32-51-41-40(46)39(45)38(44)35(53-41)33-54(47,48)49)52-37(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15-18,34-35,38-41,44-46H,3-14,19-33H2,1-2H3,(H,47,48,49)/b17-15+,18-16+ ChemAxon inchikey JAJQHMCAOZKADN-YTEMWHBBSA-N ChemAxon polar_surface_area 186.12 ChemAxon refractivity 210.74 ChemAxon polarizability 92.7 ChemAxon rotatable_bond_count 36 ChemAxon acceptor_count 10 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 787318 Specdb::CMs 787319 Specdb::CMs 787320 Specdb::CMs 787321 Specdb::MsMs 66357 Specdb::MsMs 66358 Specdb::MsMs 66359 Specdb::MsMs 123903 Specdb::MsMs 123904 Specdb::MsMs 123905 Specdb::MsMs 2752399 Specdb::MsMs 2752400 Specdb::MsMs 2752401 Specdb::MsMs 2929683 Specdb::MsMs 2929684 Specdb::MsMs 2929685 HMDB31134 #<Reference:0x000055ce32b273d8> Fruits Unknown generic