Identification

PhytoHub ID
PHUB001900
Name
Sulforaphene
Systematic Name
Not Available
Synonyms
  • Raphanin
CAS Number
592-95-0
Average Mass
175.26
Monoisotopic Mass
175.012556262
Chemical Formula
C6H9NOS2
IUPAC Name
(1E)-4-isothiocyanato-1-methanesulfinylbut-1-ene
InChI Key
QKGJFQMGPDVOQE-HWKANZROSA-N
InChI Identifier
InChI=1S/C6H9NOS2/c1-10(8)5-3-2-4-7-6-9/h3,5H,2,4H2,1H3/b5-3+
SMILES
CS(=O)\C=C\CCN=C=S
Structure

Calculated Properties

Solubility (ALOGPS)
1.89e+00 g/l
LogS (ALOGPS)
-1.97
LogP (ALOGPS)
1.62
Hydrogen Acceptors
2
Hydrogen Donors
0
Rotatable Bond Count
4
Polar Surface Area
29.43
Refractivity
49.69859999999999
Polarizability
18.123430819545092
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
0.6645165418591774
pKa (strongest acidic)
Not Available
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
N-containing compounds
Class
Isothiocyanates
Sub-class
Not Available

Taxonomy as Metabolite

Metabolite Family
N-containing compound metabolites
Metabolite Class
Glucosinolate and isothiocyanate metabolites
Metabolite Sub-class
Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
GlucorapheninN-containing compoundsGlucosinolatesNot AvailableShow Food Phytochemical

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
BroccoliVegetables, CabbagesShow
RadishVegetables, Root vegetablesShow
Radish sproutsVegetables, CabbagesShow

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
GlucorapheninCabbage, redVegetables, Cabbages PublicationsShow
GlucorapheninRadishVegetables, Root vegetables PublicationsShow
GlucorapheninRadish sproutsVegetables, CabbagesShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Glucoraphenin Sulforaphenehumanurinehost metabolismNot AvailableNot AvailableNot AvailableC6H9NOS2175.012556262 Detailed Intervention Studies

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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