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Progoitrin

CAT: 0804-HY-N10348-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N10348-01Size:1 mg
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Description
Progoitrin is the dominant glucosinolate in incriminated crops. Antithyroid activity[1][2].
CAS Number
585-95-5
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Endocrinology
Assay Protocol
https://www.medchemexpress.com/progoitrin.html
Purity
98.72
Solubility
DMSO : 10 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
C=C[C@H](O)C/C(S[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)=N/OS(=O)(O)=O
Molecular Formula
C11H19NO10S2
Molecular Weight
389.40
References & Citations
[1]Collett MG, et al. Hepatotoxicity of Two Progoitrin-Derived Nitriles in New Zealand White Rabbits. Toxins (Basel) . 2020;12 (11) :695. Published 2020 Nov 2. |[2]GREER MA, et al. Antithyroid activity elicited by the ingestion of pure progoitrin, a naturally occurring thioglycoside of the turnip family. J Clin Invest. 1959;38 (9) :1465-1474.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, sealed storage, away from moisture and light)
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Progoitrin

Progoitrin is the stereoisomer of -progoitrin that has R at the carbon bearing the allylic hydroxy group. It has a role as a plant metabolite. It is a conjugate acid of a progoitrin(1-).

CAS Number585-95-5
PubChem CID5281139
IUPAC Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-3-hydroxy-N-sulfooxypent-4-enimidothioate
Molecular FormulaC11H19NO10S2
Molecular Weight389.4
XLogP-1.9
Topological Polar Surface Area220
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Heavy Atom Count24
Formal Charge0
Complexity547
SMILES
C=C[C@@H](CC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
InChI
InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/t5-,6+,8+,9-,10+,11-/m0/s1
InChIKey
MYHSVHWQEVDFQT-ILPXZUKPSA-N
Chemical Structure
2D Structure
2D structure of Progoitrin
CAS: 585-95-5
CID: 5281139
Formula: C11H19NO10S2
MW: 389.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight389.4
XLogP3-1.9
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Exact Mass389.04503815
Monoisotopic Mass389.04503815
Topological Polar Surface Area220 Ų
Heavy Atom Count24
Formal Charge0
Complexity547
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
BUP00823-01Progoitrin
JH918615Progoitrin potassium salt
54236Progoitrin Potassium Salt Reference Standard Grade, 75%

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