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(R) -1-PeCSO

CAT: 0931-T83538-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T83538-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
16718-23-3
Target
Endogenous Metabolite
Related Pathways
Metabolism
Bioactivity
(R) -1-PeCSO, also known as trans- (+) -S-1-Propenyl-L-cysteine sulfoxide, constitutes the primary flavor precursor in onions [1].
Smiles
S(C[C@@H](C(O)=O)N)(/C=C/C)=O
Molecular Formula
C6H11NO3S
Molecular Weight
177.22
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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