2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyethyl-trimethylazanium
PubChem CID: 92024103
Connections displayed (default: 10).
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| Topological Polar Surface Area | 288.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Inchi Key | NUXXPTJGCLKPIG-QKEJVQCISA-N |
| Rotatable Bond Count | 14.0 |
| Synonyms | Sinalbin, Sinalbine, Sinapinyl glucosinalbate |
| Heavy Atom Count | 49.0 |
| Compound Name | 2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyethyl-trimethylazanium, [(Z)-[2-(4-hydroxyphenyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate |
| Description | Isolated from mustard seed (Sinapis alba) and other crucifers. Sinalbine is found in brassicas, radish, and white mustard. |
| Exact Mass | 734.203 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 734.203 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 951.0 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 734.8 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 2.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyethyl-trimethylazanium, [(Z)-[2-(4-hydroxyphenyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Inchi | InChI=1S/C16H23NO5.C14H19NO10S2/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5, 16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h6-7,10-11H,8-9H2,1-5H3, 1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/b, 15-10-/t, 9-,11-,12+,13-,14+/m.1/s1 |
| Smiles | C[N+](C)(C)CCOC(=O)/C=C/C1=CC(=C(C(=C1)OC)O)OC.C1=CC(=CC=C1C/C(=N/OS(=O)(=O)[O-])/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O |
| Defined Bond Stereocenter Count | 2.0 |
| Molecular Formula | C30H42N2O15S2 |
- 1. Outgoing r'ship
FOUND_INto/from Raphanus Sativus (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Sinapis Alba (Plant) Rel Props:Source_db:fooddb_chem_all