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(2S)-1-(octadecanoyloxy)-3-{[(2R,3R,4S,5S)-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

PubChem CID: 53480668

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Compound Synonyms 1,2-Dioctadecanoyl-3-(galactosyl-B-1-6-galactosyl-B-1)-glycerol, (2S)-1-(octadecanoyloxy)-3-{[(2R,3R,4S,5S)-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, Digalactosyl diacyl glycerol, CHEBI:184916, 1,2-Dioctadecanoyl-3-(GlcB1-6GlcB1)-sn-glycerol, [(2S)-1-octadecanoyloxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] octadecanoate, [(2S)-1-octadecanoyloxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] octadecanoic acid, [(2S)-2-octadecanoyloxy-3-[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] octadecanoate, [1-(octadecanoyloxymethyl)-2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-ethyl] octadecanoate, [1-(octadecanoyloxymethyl)-2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-ethyl] octadecanoic acid
Topological Polar Surface Area 231.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 66.0
Description Digalactosyldiacylglycerol (DGDG) is an intermediate in glycerolipid metabolism. Digalactosyl-diacylglycerol is irreversibly converted to monogalactosyl-diacylglycerol via the enzyme alpha-galactosidase (EC:3.2.1.22). [HMDB]
Isotope Atom Count 0.0
Molecular Complexity 1160.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Enzyme Uniprot Id P06280
Uniprot Id P06280, Q53Y83
Iupac Name [(2S)-2-octadecanoyloxy-3-[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] octadecanoate
Prediction Hob 0.0
Class Glycerolipids
Xlogp 12.5
Superclass Lipids and lipid-like molecules
Subclass Glycosylglycerols
Molecular Formula C51H96O15
Prediction Swissadme 0.0
Inchi Key LDQFLSUQYHBXSX-HPPMYKKZSA-N
Fcsp3 0.9607843137254902
Logs -2.999
Rotatable Bond Count 44.0
State Solid
Logd 4.62
Synonyms [(2S)-1-octadecanoyloxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] octadecanoate, [(2S)-1-octadecanoyloxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] octadecanoic acid, [1-(octadecanoyloxymethyl)-2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-ethyl] octadecanoate, [1-(octadecanoyloxymethyl)-2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-ethyl] octadecanoic acid, 1,2-Dioctadecanoyl-3-(galactosyl-B-1-6-galactosyl-B-1)-glycerol, 1,2-Dioctadecanoyl-3-(GlcB1-6GlcB1)-sn-glycerol, DGDG, Digalactosyl diacyl glycerol, 1,2-Dioctadecanoyl-3-(GLCB1-6GLCB1)-sn-glycerol, [(2S)-1-Octadecanoyloxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] octadecanoate, [(2S)-1-Octadecanoyloxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] octadecanoic acid, [1-(Octadecanoyloxymethyl)-2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-ethyl] octadecanoate, [1-(Octadecanoyloxymethyl)-2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-ethyl] octadecanoic acid, (2S)-1-(Octadecanoyloxy)-3-{[(2R,3R,4S,5S)-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, 1,2-Dioctadecanoyl-3-(galactosyl-b-1->6-galactosyl-b-1)-glycerol, 1,2-Dioctadecanoyl-3-(galactosyl-β-1->6-galactosyl-β-1)-glycerol
Compound Name (2S)-1-(octadecanoyloxy)-3-{[(2R,3R,4S,5S)-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
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 948.675
Formal Charge 0.0
Monoisotopic Mass 948.675
Hydrogen Bond Acceptor Count 15.0
Molecular Weight 949.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic heteromonocyclic compounds
Esol -10.677846799999998
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
Smiles CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@@H](C(O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCCCC
Nring 2.0
Defined Bond Stereocenter Count 0.0
Taxonomy Direct Parent Glycosyldiacylglycerols

  • 1. Outgoing r'ship FOUND_IN to/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients
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