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Dgdg

PubChem CID: 57400365

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Compound Synonyms DGDG, 63142-69-8, (9Z,9'Z,12Z,12'Z,15Z,15'Z)-(S)-3-(((2R,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-((((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)propane-1,2-diyl bis(octadeca-9,12,15-trienoate), 18:3-18:3-DGDG, 1-18:3-2-18:3-digalactosyldiacylglycerol, starbld0004985, CHEMBL1951711, CHEBI:136795, Digalactosyldiacylglycerol (Plant), DA-62817, HY-143693, CS-0374636, Q42403316, DGDG(18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z)), digalactosyldiacylglycerol 18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z), 1,2-di-(alpha-linolenoyl)-3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-sn-glycerol, (2S)-3-[(6-O-alpha-D-galactopyranosyl-beta-D-galactopyranosyl)oxy]propane-1,2-diyl (9Z,12Z,15Z,9'Z,12'Z,15'Z)di-octadeca-9,12,15-trienoate, [(2S)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate, 1,2-di-(9Z,12Z,15Z-octadecatrienoyl)-3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-sn-glycerol, 1,2-di-O-alpha-linolenoyl-3-O-(6-O-alpha-galactopyranosyl-beta-galactopyranosyl)-sn-glycerol
Topological Polar Surface Area 231.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 66.0
Isotope Atom Count 0.0
Molecular Complexity 1430.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 11.0
Iupac Name [(2S)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Prediction Hob 0.0
Xlogp 7.9
Molecular Formula C51H84O15
Prediction Swissadme 0.0
Inchi Key KDYAPQVYJXUQNY-OPHDRXFHSA-N
Fcsp3 0.7254901960784313
Logs -2.236
Rotatable Bond Count 38.0
Logd 2.999
Compound Name Dgdg
Prediction Hob Swissadme 0.0
Exact Mass 936.581
Formal Charge 0.0
Monoisotopic Mass 936.581
Hydrogen Bond Acceptor Count 15.0
Molecular Weight 937.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 6.0
Esol -8.094551600000006
Inchi InChI=1S/C51H84O15/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/h5-8,11-14,17-20,39-41,44-52,55-60H,3-4,9-10,15-16,21-38H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t39-,40-,41-,44+,45+,46+,47+,48-,49-,50-,51+/m1/s1
Smiles CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
Nring 2.0
Defined Bond Stereocenter Count 6.0