L-Sulforaphane
PubChem CID: 9577379
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| Compound Synonyms | L-Sulforaphane, (R)-sulforaphane, 142825-10-3, (-)-Sulforaphane, 1-isothiocyanato-4-[(R)-methylsulfinyl]butane, (R)-1-Isothiocyanato-4-(methylsulfinyl)butane, 4-Methylsulfinylbutyl isothiocyanate, CHEBI:47808, CHEMBL128136, GA49J4310U, Butane, 1-isothiocyanato-4-(methylsulfinyl)-, (R)-, 4-isothiocyanatobutyl methyl (R)-sulfoxide, SULFORAPHANE [MI], SULFORAPHANE [WHO-DD], R-sulforaphane, UNII-GA49J4310U, Sulforaphane, Sulphoraphane, BUTANE, 1-ISOTHIOCYANATO-4-((R)-METHYLSULFINYL)-, SCHEMBL105203, DTXSID40162196, GLXC-01612, HMS3871L13, BDBM50557133, HY-13755A, AKOS017343745, DB12422, FS27958, NCGC00165894-01, AS-56554, DA-55049, CS-0020628, (R)-1-Isothiocyanato-4-(methylsulfinyl)butan, Q27120804 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 10.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 152.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P51450, P11473, P27695, n.a., P0DTD1, Q16236 |
| Iupac Name | 1-isothiocyanato-4-[(R)-methylsulfinyl]butane |
| Prediction Hob | 1.0 |
| Target Id | NPT152 |
| Xlogp | 1.4 |
| Molecular Formula | C6H11NOS2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SUVMJBTUFCVSAD-SNVBAGLBSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -0.033 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.407 |
| Compound Name | L-Sulforaphane |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 177.028 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 177.028 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 177.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4975227999999998 |
| Inchi | InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3/t10-/m1/s1 |
| Smiles | C[S@@](=O)CCCCN=C=S |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Cucumis Sativus (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Daucus Sativus (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Lathyrus Sativus (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Raphanus Caudatus (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Raphanus Raphanistrum (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Raphanus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all