6-O-sinapoyl-D-glucono-1,5-lactone
PubChem CID: 5280602
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| Compound Synonyms | 6-O-sinapoyl-D-glucono-1,5-lactone, 6-O-sinapoylgluconolactone, [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate, [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxotetrahydro-2H-pyran-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate, CHEBI:60076, 6-O-[(E)-sinapoyl]-D-glucono-1,5-lactone, Q27127060 |
|---|---|
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 536.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -0.3 |
| Is Pains | False |
| Molecular Formula | C17H20O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PYUYAAQFJLICNF-MXWIPWLSSA-N |
| Fcsp3 | 0.4117647058823529 |
| Rotatable Bond Count | 7.0 |
| Compound Name | 6-O-sinapoyl-D-glucono-1,5-lactone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 384.106 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 384.106 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 384.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.7111338444444446 |
| Inchi | InChI=1S/C17H20O10/c1-24-9-5-8(6-10(25-2)13(9)19)3-4-12(18)26-7-11-14(20)15(21)16(22)17(23)27-11/h3-6,11,14-16,19-22H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H](C(=O)O2)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Centella Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients