[1-Hexadecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] octadeca-9,12-dienoate
PubChem CID: 25203017
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| Compound Synonyms | [1-Hexadecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] octadeca-9,12-dienoate, DGDG (diacyl glyceride di Gal) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 231.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCC2CCCCC2)CC1 |
| Np Classifier Class | Glycosyldiacylglycerols |
| Deep Smiles | CCCCCCCCCCCCCCCC=O)OCCOC=O)CCCCCCCC=CCC=CCCCCC)))))))))))))))))))COCOCCOCOCCO))CCC6O))O))O)))))))CCC6O))O))O |
| Heavy Atom Count | 64.0 |
| Classyfire Class | Glycerolipids |
| Description | 1-16:0-2-18:2-digalactosyldiacylglycerol, also known as digalactosylglycerol or dgdg (diacyl glyceride di gal), is a member of the class of compounds known as glycosyldiacylglycerols. Glycosyldiacylglycerols are diacylglycerols that carry a saccharide moiety linked to the glycerol. 1-16:0-2-18:2-digalactosyldiacylglycerol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 1-16:0-2-18:2-digalactosyldiacylglycerol can be found in a number of food items such as sweet basil, abiyuch, cocoa bean, and lotus, which makes 1-16:0-2-18:2-digalactosyldiacylglycerol a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | C1CCC(COC2CCCCO2)OC1 |
| Classyfire Subclass | Glycosylglycerols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [1-hexadecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] octadeca-9,12-dienoate |
| Class | Glycerolipids |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Glycosylglycerols |
| Gsk 4 400 Rule | False |
| Molecular Formula | C49H88O15 |
| Scaffold Graph Node Bond Level | C1CCC(COC2CCCCO2)OC1 |
| Inchi Key | QZXMUPATKGLZAP-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 40.0 |
| Synonyms | Digalactosylglycerol, DGDG (Diacyl glyceride di gal), digalactosyldiacyl glycerol, digalactosyldiacylglycerol |
| Esol Class | Poorly soluble |
| Functional Groups | CC=CC, CO, COC(C)=O, COC(C)OC |
| Compound Name | [1-Hexadecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] octadeca-9,12-dienoate |
| Kingdom | Organic compounds |
| Exact Mass | 916.612 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 916.612 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 917.2 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C49H88O15/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-41(52)62-37(34-59-40(51)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h11,13,17-18,37-39,42-50,53-58H,3-10,12,14-16,19-36H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)OC(=O)CCCCCCCC=CCC=CCCCCC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Glycosyldiacylglycerols |
| Np Classifier Superclass | Glycerolipids |
- 1. Outgoing r'ship
FOUND_INto/from Cuminum Cyminum (Plant) Rel Props:Reference:ISBN:9788171360536 - 2. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Reference:ISBN:9788172362461 - 3. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16716773