PhytoHub: Showing entry for Sulforaphane-N-acetyl-L-cysteine

Sulforaphane-N-acetyl-L-cysteine

Identification

PhytoHub ID

PHUB001901

Name

Sulforaphane-N-acetyl-L-cysteine

Systematic Name

1-isothiocyanato-4-(methylsulfinyl)butane-N-acetyl-L-cysteine

Synonyms

1-isothiocyanato-4-(methylsulfinyl)butane-N-acetylcysteine
N-acetyl-S-[[[4-(methylsulfinyl)butyl]amino]thioxomethyl]-L-cysteine

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

Similar Structures

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

External Links

No external links

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 Phytochemical	Family	Class	Sub-class
Sulforaphane	N-containing compounds	Isothiocyanates	Not Available	Show Food Phytochemical
Glucoraphanin	N-containing compounds	Glucosinolates	Not Available	Show Food Phytochemical
Glucoraphenin	N-containing compounds	Glucosinolates	Not Available	Show Food Phytochemical

Spectra from Phytohub

	Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Food Sources

Name	Group
Broccoli	Vegetables, Cabbages	Show
Broccoli sprouts	Vegetables, Cabbages	Show
Radish	Vegetables, Root vegetables	Show

Food Sources of its Food Phytochemical(s)

Food Phytochemical	Food Source	Food Source Group
Glucoraphanin	Broccoli	Vegetables, Cabbages	Publications	Show
Sulforaphane	Broccoli sprouts	Vegetables, Cabbages		Show
Glucoraphanin	Broccoli sprouts	Vegetables, Cabbages		Show
Glucoraphanin	Brussel sprouts	Vegetables, Cabbages	Publications	Show
Glucoraphanin	Cabbage, red	Vegetables, Cabbages	Publications	Show
Glucoraphenin	Cabbage, red	Vegetables, Cabbages	Publications	Show
Glucoraphanin	Cauliflower	Vegetables, Cabbages	Publications	Show
Glucoraphenin	Daikon radish	Vegetables, Cabbages		Show
Glucoraphenin	Radish	Vegetables, Root vegetables	Publications	Show
Glucoraphenin	Radish sprouts	Vegetables, Cabbages		Show
Glucoraphanin	Rocket salad	Vegetables, Leaf vegetables	Publications	Show
Glucoraphanin	Swede (Rutabaga)	Vegetables, Root vegetables	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

	Food Phytochemical		Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
	Sulforaphane		Sulforaphane-N-acetyl-L-cysteine	human	plasma, urine	host metabolism	Not Available	Not Available	Not Available	C₁₁H₂₀N₂O₄S₃	340.058520654	Detailed Intervention Studies
	Glucoraphanin		Sulforaphane-N-acetyl-L-cysteine	human	plasma, urine	host metabolism	Not Available	Not Available	Not Available	C₁₁H₂₀N₂O₄S₃	340.058520654	Detailed Intervention Studies

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value
	Glucoraphanin		Sulforaphane-N-acetyl-L-cysteine	Bmi	Effect, continuous	Publications

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Showing entry for Sulforaphane-N-acetyl-L-cysteine