1.0 2016-10-03 18:13:21 UTC 2020-04-22 15:42:51 UTC BMDB0011132 BMDB11132 1,2-Dioctadecanoyl-3-(galactosyl-B-1-6-galactosyl-B-1)-glycerol (2S)-1-(Octadecanoyloxy)-3-{[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl octadecanoic acid C51H96O15 949.314 948.674922391 (2S)-1-(octadecanoyloxy)-3-{[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl octadecanoate (2S)-1-(octadecanoyloxy)-3-{[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl octadecanoate [H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(CO[C@]1([H])O[C@@]([H])(CO[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)OC(=O)CCCCCCCCCCCCCCCCC InChI=1S/C51H96O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h39-41,44-52,55-60H,3-38H2,1-2H3/t39-,40-,41+,44-,45-,46+,47+,48-,49-,50-,51-/m1/s1 LDQFLSUQYHBXSX-ABTUMRIWSA-N belongs to the class of organic compounds known as glycosyldiacylglycerols. These are diacylglycerols that carry a saccharide moiety linked to the glycerol. Organic compounds Lipids and lipid-like molecules Glycerolipids Glycosylglycerols Glycosyldiacylglycerols Acetals Carbonyl compounds Carboxylic acid esters Dicarboxylic acids and derivatives Disaccharides Fatty acid esters Fatty acyl glycosides of mono- and disaccharides Hydrocarbon derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Acetal Alcohol Aliphatic heteromonocyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Disaccharide Fatty acid ester Fatty acyl Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide Glycosyl compound Glycosyldiacylglycerol Hydrocarbon derivative O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Aliphatic heteromonocyclic compounds Solid logp 7.09 ALOGPS logs -5.66 ALOGPS logp 10.24 ChemAxon pka_strongest_acidic 11.91 ChemAxon pka_strongest_basic -3 ChemAxon iupac (2S)-1-(octadecanoyloxy)-3-{[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl octadecanoate ChemAxon average_mass 949.314 ChemAxon mono_mass 948.674922391 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(CO[C@]1([H])O[C@@]([H])(CO[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)OC(=O)CCCCCCCCCCCCCCCCC ChemAxon formula C51H96O15 ChemAxon inchi InChI=1S/C51H96O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h39-41,44-52,55-60H,3-38H2,1-2H3/t39-,40-,41+,44-,45-,46+,47+,48-,49-,50-,51-/m1/s1 ChemAxon inchikey LDQFLSUQYHBXSX-ABTUMRIWSA-N ChemAxon polar_surface_area 231.13 ChemAxon refractivity 250.93 ChemAxon polarizability 113.67 ChemAxon rotatable_bond_count 44 ChemAxon acceptor_count 13 ChemAxon donor_count 7 ChemAxon physiological_charge 0 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 1265686 Specdb::MsMs 1265687 Specdb::MsMs 1265688 Specdb::MsMs 1380760 Specdb::MsMs 1380761 Specdb::MsMs 1380762