Sinigrin potassium salt
PubChem CID: 23682211
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| Compound Synonyms | Sinigrin, 3952-98-5, Sinigrin potassium salt, Sinigrin hydrate, (-)-Sinigrin hydrate, Sinigrin potassium, MFCD00149447, Sinigrin (Standard), 64550-88-5, C10H16KNO9S2, SCHEMBL17239385, HY-N0404R, HY-N0404, MFCD00006616, 1ST157691K, CCG-268622, FS-7028, AC-34287, CS-0008936, Q423248, potassium, [(Z)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylideneamino] sulfate |
|---|---|
| Topological Polar Surface Area | 203.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | QKFAFSGJTMHRRY-OCFLFPRFSA-M |
| Rotatable Bond Count | 7.0 |
| Heavy Atom Count | 23.0 |
| Compound Name | Sinigrin potassium salt |
| Exact Mass | 396.99 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.99 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 509.0 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 397.5 |
| Database Name | npass_chem_all;pubchem |
| Covalent Unit Count | 2.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | potassium, [(E)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylideneamino] sulfate |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C10H17NO9S2.K/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10, /h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18), /q, +1/p-1/b11-6+, /t5-,7-,8+,9-,10+, /m1./s1 |
| Smiles | C=CC/C(=N\OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O.[K+] |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C10H16KNO9S2 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Juncea (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Croton Tiglium (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Persicaria Tinctoria (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Sinapis Alba (Plant) Rel Props:Source_db:npass_chem_all