Identification

PhytoHub ID
PHUB001901
Name
Sulforaphane-N-acetyl-L-cysteine
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
340.47
Monoisotopic Mass
340.058520654
Chemical Formula
C11H20N2O4S3
IUPAC Name
2-acetamido-3-{[(4-methanesulfinylbutyl)carbamothioyl]sulfanyl}propanoic acid
InChI Key
IIHBKTCHILXGOT-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C11H20N2O4S3/c1-8(14)13-9(10(15)16)7-19-11(18)12-5-3-4-6-20(2)17/h9H,3-7H2,1-2H3,(H,12,18)(H,13,14)(H,15,16)
SMILES
CC(=O)NC(CSC(=S)NCCCCS(C)=O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
2.07e-01 g/l
LogS (ALOGPS)
-3.22
LogP (ALOGPS)
0.12
Hydrogen Acceptors
4
Hydrogen Donors
3
Rotatable Bond Count
10
Polar Surface Area
95.5
Refractivity
86.9381
Polarizability
35.442808260830525
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-1.996746037279895
pKa (strongest acidic)
3.966462346475057
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

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

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
SulforaphaneN-containing compoundsIsothiocyanatesNot AvailableShow Food Phytochemical
GlucoraphaninN-containing compoundsGlucosinolatesNot AvailableShow Food Phytochemical
GlucorapheninN-containing compoundsGlucosinolatesNot AvailableShow Food Phytochemical

Spectra from Online Resources

No spectra information available

Food Sources

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

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
GlucoraphaninBroccoliVegetables, Cabbages PublicationsShow
SulforaphaneBroccoli sproutsVegetables, CabbagesShow
GlucoraphaninBroccoli 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 Sulforaphane-N-acetyl-L-cysteinehumanurine (major)host metabolismNot AvailableNot AvailableNot AvailableC11H20N2O4S3340.058520654 Detailed Intervention Studies
Glucoraphanin Sulforaphane-N-acetyl-L-cysteineNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC11H20N2O4S3340.058520654 Detailed Intervention Studies

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
Back