1,2-DI-O-Acyl-3-O-[6-deoxy-6-sulfo-alpha-D-glucopyranosyl]-SN-glycerol
PubChem CID: 481096
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| Compound Synonyms | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, CHEMBL1207915, DTXSID901142608, Q27465454, (2S)-2,3-Bis[(1-oxohexadecyl)oxy]propyl 6-deoxy-6-sulfo-I+/--D-glucopyranoside, [(2S,3S,4S,5R,6S)-6-[(2S)-2,3-di(hexadecanoyloxy)propoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methanesulfonic acid, [6-((2S)-2,3-Dihexadecanoyloxypropoxy)(2S,3S,4S,6S,5R)-3,4,5-trihydroxy-2H-3,4,5,6-tetrahydropyran-2-yl]methanesulfonic acid |
|---|---|
| Topological Polar Surface Area | 195.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2S,3S,4S,5R,6S)-6-[(2S)-2,3-di(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 11.5 |
| Is Pains | False |
| Molecular Formula | C41H78O12S |
| Prediction Swissadme | 0.0 |
| Inchi Key | RVUUQPKXGDTQPG-JUDHQOGESA-N |
| Fcsp3 | 0.951219512195122 |
| Rotatable Bond Count | 38.0 |
| Compound Name | 1,2-DI-O-Acyl-3-O-[6-deoxy-6-sulfo-alpha-D-glucopyranosyl]-SN-glycerol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 794.521 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 794.521 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 795.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.481656399999995 |
| Inchi | InChI=1S/C41H78O12S/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/h34-35,38-41,44-46H,3-33H2,1-2H3,(H,47,48,49)/t34-,35-,38-,39+,40-,41+/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CS(=O)(=O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Goniothalamus Howii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Uvaria Dulcis (Plant) Rel Props:Source_db:cmaup_ingredients