1-o-Sinapoylglucose
PubChem CID: 6168296
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| Compound Synonyms | 1-o-sinapoylglucose, Sinapoylhexoside, SCHEMBL15711524, CHEBI:168021, Sinapoylhexoside (isomer of 955), [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 27.0 |
| Description | Present in rhubarb (Rheum rhaponticum) and cabbage (Brassica oleracea). 1-O-Sinapoylglucose is found in brussel sprouts, brassicas, and green vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 498.0 |
| Database Name | fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
| Nih Violation | False |
| Class | Carbohydrates and carbohydrate conjugates |
| Xlogp | -0.3 |
| Superclass | Organooxygen compounds |
| Is Pains | False |
| Subclass | Monosaccharides |
| Molecular Formula | C17H22O10 |
| Inchi Key | XRKBRPFTFKKHEF-ONEGZZNKSA-N |
| Rotatable Bond Count | 7.0 |
| Synonyms | 1-O-Sinapoylglucose |
| Substituent Name | Hydroxycinnamic acid glycoside, O-cinnamoyl glycoside, Cinnamic acid ester, Hydroxycinnamic acid or derivatives, Coumaric acid or derivatives, Cinnamic acid or derivatives, M-dimethoxybenzene, Dimethoxybenzene, Methoxyphenol, Phenylpropene, Methoxybenzene, Styrene, Phenol ether, Anisole, Phenol, Fatty acid ester, Alkyl aryl ether, Fatty acyl, Benzenoid, Oxane, Monosaccharide, Monocyclic benzene moiety, Alpha,beta-unsaturated carboxylic ester, Enoate ester, Secondary alcohol, Polyol, Carboxylic acid ester, 1,2-diol, Oxacycle, Organoheterocyclic compound, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Acetal, Hydrocarbon derivative, Primary alcohol, Carbonyl group, Alcohol, Aromatic heteromonocyclic compound |
| Compound Name | 1-o-Sinapoylglucose |
| Kingdom | Organic compounds |
| Exact Mass | 386.121 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 386.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 386.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+ |
| Smiles | COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC2C(C(C(C(O2)CO)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all