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Neoglucobrassicin

CAT: 0804-HY-133902Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-133902Size:1 Each
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Description
Neoglucobrassicin is an endogenous metabolite that can be isolated from the seeds of the plant Sinapis alba L.
CAS Number
5187-84-8
UNSPSC
12352005
Hazard Statement
H228-H314
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/neoglucobrassicin.html
Smiles
OC[C@H]([C@H]([C@@H]([C@H]1O)O)O)O[C@H]1S/C(CC2=CN(OC)C3=CC=CC=C23)=N\OS(=O)(O)=O
Molecular Formula
C17H22N2O10S2
Molecular Weight
478.49
Precautions
P210-P240-P264-P271-P280-P301+P330+P331-P304+P340-P363-P370+P378-P501
References & Citations
[1]Li Z, et al. Effects of nanocarbon solution treatment on the nutrients and glucosinolate metabolism in broccoli. Food Chem X. 2022 Aug 12;15:100429.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Neoglucobrassicin

structure in first source

CAS Number5187-84-8
PubChem CID656565
IUPAC Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(1-methoxyindol-3-yl)-N-sulfooxyethanimidothioate
Molecular FormulaC17H22N2O10S2
Molecular Weight478.5
XLogP0.3
Topological Polar Surface Area214
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Heavy Atom Count31
Formal Charge0
Complexity733
SMILES
CON1C=C(C2=CC=CC=C21)CC(=NOS(=O)(=O)O)S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/t12-,14-,15+,16-,17+/m1/s1
InChIKey
PKKMITFKYRCCOL-CMZRPVNOSA-N
Chemical Structure
2D Structure
2D structure of Neoglucobrassicin
CAS: 5187-84-8
CID: 656565
Formula: C17H22N2O10S2
MW: 478.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight478.5
XLogP30.3
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Exact Mass478.07158725
Monoisotopic Mass478.07158725
Topological Polar Surface Area214 Ų
Heavy Atom Count31
Formal Charge0
Complexity733
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5762833Neoglucobrassicin
FAA18784-01Neoglucobrassicin potassium

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