Glucoerusin
PubChem CID: 9548895
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| Compound Synonyms | Glucoerucin, 4-methylthiobutyl glucosinolate, 21973-56-8, N2XE2B8FYY, GLUCOERUSIN, GLUCOERUCIN(RG), 4-(METHYLSULFANYL) BUTYL GLUCOSINOLATE, .BETA.-D-GLUCOPYRANOSE, 1-THIO-, 1-(5-(METHYLTHIO)-N-(SULFOOXY)PENTANIMIDATE), (((5-(Methylthio)-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)thio)pentylidene)amino)oxy)sulfonic acid, (((5-(Methylthio)-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)thio)pentylidene)amino)oxy)sulfonicacid, GLUCOPYRANOSE, 1-THIO-, 1-(5-(METHYLTHIO)VALEROHYDROXIMATE), NO-(HYDROGEN SULFATE), .BETA.-D- |
|---|---|
| Topological Polar Surface Area | 225.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 524.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-5-methylsulfanyl-N-sulfooxypentanimidothioate |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C12H23NO9S3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GKUMMDFLKGFCKH-KALKGZTMSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -0.876 |
| Rotatable Bond Count | 10.0 |
| Logd | -0.88 |
| Compound Name | Glucoerusin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 421.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 421.053 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 421.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.4658434000000002 |
| Inchi | InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1 |
| Smiles | CSCCCC/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Convallaria Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eruca Vesicaria (Plant) Rel Props:Source_db:cmaup_ingredients