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(R) -1-PeCSO

CAT: 0013-GTR19217995-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19217995-02Size:50 mg
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Description
(R) -1-PeCSO (trans- (+) -S-1-Propenyl-L-cysteine sulfoxide) is the principal flavor precursor in onions. This compound is utilized in food chemistry and plant biochemistry research, particularly in enzymatic studies with alliinase in vitro and investigations into flavor biosynthesis pathways in vivo.
CAS Number
16718-23-3
Field of Research
Metabolism Research
Smiles
S (C[C@@H] (C (O) =O) N) (/C=C/C) =O
Molecular Formula
C6H11NO3S
Molecular Weight
177.22
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Isoalliin

isoalliin has been reported in Allium ursinum, Allium ampeloprasum, and other organisms with data available.

CAS Number16718-23-3
PubChem CID118989467
IUPAC Name(2R)-2-amino-3-[(R)-[(E)-prop-1-enyl]sulfinyl]propanoic acid
Molecular FormulaC6H11NO3S
Molecular Weight177.22
XLogP-3.4
Topological Polar Surface Area99.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count11
Formal Charge0
Complexity190
SMILES
C/C=C/[S@](=O)C[C@@H](C(=O)O)N
InChI
InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2+/t5-,11-/m0/s1
InChIKey
OKYHUOHBRKWCQJ-UUEXCLNXSA-N
Chemical Structure
2D Structure
2D structure of Isoalliin
CAS: 16718-23-3
CID: 118989467
Formula: C6H11NO3S
MW: 177.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight177.22
XLogP3-3.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass177.04596439
Monoisotopic Mass177.04596439
Topological Polar Surface Area99.6 Ų
Heavy Atom Count11
Formal Charge0
Complexity190
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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