1-Sulfoquinovosylglycerol
PubChem CID: 100920818
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| Compound Synonyms | 1-sulfoquinovosylglycerol, SQGro, CHEBI:190012, 3-(6-sulfo-alpha-D-quinovosyl)glycerol, 3-(alpha-D-6-sulfoquinovosyl)-sn-glycerol(1-) |
|---|---|
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 379.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2S,3S,4S,5R,6S)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -4.4 |
| Is Pains | False |
| Molecular Formula | C9H17O10S- |
| Prediction Swissadme | 0.0 |
| Inchi Key | JTXHNMDHGMNPEG-NZJLWHDDSA-M |
| Fcsp3 | 1.0 |
| Logs | 0.186 |
| Rotatable Bond Count | 5.0 |
| Logd | -2.815 |
| Compound Name | 1-Sulfoquinovosylglycerol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 317.054 |
| Formal Charge | -1.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 317.054 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 317.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.6946896000000002 |
| Inchi | InChI=1S/C9H18O10S/c10-1-4(11)2-18-9-8(14)7(13)6(12)5(19-9)3-20(15,16)17/h4-14H,1-3H2,(H,15,16,17)/p-1/t4-,5-,6-,7+,8-,9+/m1/s1 |
| Smiles | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H](CO)O)O)O)O)S(=O)(=O)[O-] |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bombax Ceiba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Juniperus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Monachosorum Henryi (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Salvia Karabachensis (Plant) Rel Props:Source_db:cmaup_ingredients