PhytoHub: Showing entry for S-allylcysteine

S-allylcysteine

Identification

PhytoHub ID

PHUB001849

Name

S-allylcysteine

Systematic Name

Not Available

Synonyms

L-deoxyalliin
S-2-propenyl-L-cysteine
S-prop-2-en-1-yl-L-cysteine
SAC

CAS Number

21593-77-1

Average Mass

161.22

Monoisotopic Mass

161.051049772

Chemical Formula

C₆H₁₁NO₂S

IUPAC Name

(2R)-2-amino-3-(prop-2-en-1-ylsulfanyl)propanoic acid

InChI Key

ZFAHNWWNDFHPOH-YFKPBYRVSA-N

InChI Identifier

InChI=1S/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m0/s1

SMILES

N[C@@H](CSCC=C)C(O)=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.37e+01 g/l
LogS (ALOGPS): -1.07
LogP (ALOGPS): -1.81
Hydrogen Acceptors: 3
Hydrogen Donors: 2
Rotatable Bond Count: 5
Polar Surface Area: 63.31999999999999
Refractivity: 42.0865
Polarizability: 16.775686838490344
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): 9.137281602027453
pKa (strongest acidic): 2.527322766689279
Number of Rings: 0
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

ChEBI: 74077
HMDB: HMDB0034323
FooDB (Compounds): FDB012675

Taxonomy as Food Phytochemical

Family: Miscellaneous phytochemicals
Class: Not Available
Sub-class: Not Available

Taxonomy as Metabolite

Metabolite Family: Miscellaneous phytochemical metabolites
Metabolite Class: Miscellaneous phytochemical metabolites
Metabolite Sub-class: Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Gamma-glutamyl-S-allyl-L-cysteine	Miscellaneous phytochemicals	Not Available	Not Available	Show Food Phytochemical

Spectra from Phytohub

	Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Food Sources

	Name	Group
	Garlic	Vegetables, Onion-family	Publications	Show

Food Sources of its Food Phytochemical(s)

	Food Phytochemical	Food Source	Food Source Group
	Gamma-glutamyl-S-allyl-L-cysteine	Garlic	Vegetables, Onion-family		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
	S-allylcysteine		S-Allylmercapturic acid	human	urine	host metabolism	Not Available	Not Available	Not Available	C₈H₁₃NO₃S	203.061614457		Publications
	Gamma-glutamyl-S-allyl-L-cysteine		S-allylcysteine	human	Not Available	host metabolism	Not Available	Not Available	Not Available	C₆H₁₁NO₂S	161.051049772		Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for S-allylcysteine