precursor metabolite

Showing entry for Sulforaphane

Identification

PhytoHub ID
PHUB000821
Name
Sulforaphane
Systematic Name
Not Available
Synonyms
  • 4-isothiocyanatobutyl methyl sulfoxide
  • 4-Methylsulfinyl butyl isothiocyanate
CAS Number
4478-93-7
Average Mass
177.28
Monoisotopic Mass
177.028206326
Chemical Formula
C6H11NOS2
IUPAC Name
1-isothiocyanato-4-methanesulfinylbutane
InChI Key
SUVMJBTUFCVSAD-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3
SMILES
CS(=O)CCCCN=C=S
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.55e+00 g/l
LogS (ALOGPS)
-1.84
LogP (ALOGPS)
1.24
Hydrogen Acceptors
2
Hydrogen Donors
0
Rotatable Bond Count
5
Polar Surface Area
29.43
Refractivity
49.567699999999995
Polarizability
19.108731790879084
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
0.8677939234443838
pKa (strongest acidic)
Not Available
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
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
GlucoraphaninN-containing compoundsGlucosinolatesNot AvailableShow Food Phytochemical
GlucorapheninN-containing compoundsGlucosinolatesNot AvailableShow Food Phytochemical
Broccoli and mustard glucosinolatesN-containing compoundsGlucosinolatesNot AvailableShow Food Phytochemical
SulforaphaneN-containing compoundsIsothiocyanatesNot AvailableShow Food Phytochemical

Spectra from Online Resources

Record IDSourceDescriptionView
PR100442MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra

Food Sources

NameGroup
Broccoli sproutsVegetables, CabbagesShow

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
GlucoraphaninBroccoliVegetables, Cabbages PublicationsShow
GlucoraphaninBroccoli sproutsVegetables, CabbagesShow
SulforaphaneBroccoli sproutsVegetables, CabbagesShow
GlucoraphaninBrussel sproutsVegetables, Cabbages PublicationsShow
GlucoraphaninCabbage, redVegetables, Cabbages PublicationsShow
GlucorapheninCabbage, redVegetables, Cabbages PublicationsShow
GlucoraphaninCauliflowerVegetables, Cabbages PublicationsShow
GlucorapheninRadishVegetables, Root vegetables PublicationsShow
GlucorapheninRadish sproutsVegetables, CabbagesShow
GlucoraphaninRocket saladVegetables, Leaf vegetables PublicationsShow
GlucoraphaninSwede (Rutabaga)Vegetables, Root vegetables PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Sulforaphane SulforaphaneNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC6H11NOS2177.028206326 Detailed Intervention Studies
Sulforaphane Sulforaphane-N-acetyl-L-cysteinehumanurine (major)host metabolismNot AvailableNot AvailableNot AvailableC11H20N2O4S3340.058520654 Detailed Intervention Studies
Sulforaphane Sulforaphane-cysteinehumanurinehost metabolismNot AvailableNot AvailableNot AvailableC9H18N2O3S3298.04795597 Detailed Intervention Studies
Sulforaphane Sulforaphane-cysteine-glycineNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC11H21N3O4S3355.06941969 Detailed Intervention Studies
Sulforaphane Sulforaphane-glutathionehumanurinehost metabolismNot AvailableNot AvailableNot AvailableC16H28N4O7S3484.11201278 Detailed Intervention Studies
Glucoraphanin Sulforaphanehumanurinehost metabolismNot AvailableNot AvailableNot AvailableC6H11NOS2177.028206326 Detailed Intervention Studies
Broccoli and mustard glucosinolates SulforaphaneNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC6H11NOS2177.028206326 Detailed Intervention Studies

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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