PhytoHub: Showing entry for Sulforaphane-cysteine

Sulforaphane-cysteine

Identification

PhytoHub ID

PHUB002864

Name

Sulforaphane-cysteine

Systematic Name

2-amino-3-(4-methylsulfinylbutylcarbamothioylsulfanyl)propanoic acid

Synonyms

1-isothiocyanato-4-(methylsulfinyl)butane-cysteine

CAS Number

364083-21-6

Average Mass

298.43

Monoisotopic Mass

298.04795597

Chemical Formula

C₉H₁₈N₂O₃S₃

IUPAC Name

2-amino-3-{[(4-methanesulfinylbutyl)carbamothioyl]sulfanyl}propanoic acid

InChI Key

PUPMSTCTVNEOCX-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C9H18N2O3S3/c1-17(14)5-3-2-4-11-9(15)16-6-7(10)8(12)13/h7H,2-6,10H2,1H3,(H,11,15)(H,12,13)

SMILES

[H]OC(=O)C(CSC(=S)N([H])CCCCS(C)=O)N([H])[H]

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): Not Available
LogS (ALOGPS): Not Available
LogP (ALOGPS): Not Available
Hydrogen Acceptors: 4
Hydrogen Donors: 3
Rotatable Bond Count: 9
Polar Surface Area: 92.41999999999999
Refractivity: 77.49430000000001
Polarizability: 31.2575397714801
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): 8.47097607424785
pKa (strongest acidic): 2.390340710440309
Number of Rings: 0
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

PubChem: 45040447

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
Broccoli glucosinolates	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

No food source information available

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-cysteine	human	urine	host metabolism	Not Available	Not Available	Not Available	C₉H₁₈N₂O₃S₃	298.04795597	Detailed Intervention Studies
Glucoraphanin	Sulforaphane-cysteine	human	plasma, urine	Not Available	Not Available	Not Available	Not Available	C₉H₁₈N₂O₃S₃	298.04795597	Detailed Intervention Studies
Broccoli glucosinolates	Sulforaphane-cysteine	human	plasma, urine	Not Available	Not Available	Not Available	Not Available	C₉H₁₈N₂O₃S₃	298.04795597	Detailed Intervention Studies

Inter-Individual Variations in Metabolism

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

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Showing entry for Sulforaphane-cysteine