PhytoHub: Showing entry for Glucoraphasatin

Glucoraphasatin

Identification

PhytoHub ID

PHUB001899

Name

Glucoraphasatin

Systematic Name

4-Methylthio-3-butenyl-glucosinolate

Synonyms

4-Methylsulfanyl-3-butenyl glucosinolate
4-Methylthio-3-butenyl glucosinolate
4-Methylthiobutenyl glucosinolate
Dehydroerucin
Glucodehydroerucin
MTBITC

CAS Number

28463-23-2

Average Mass

419.48

Monoisotopic Mass

419.037844782

Chemical Formula

C₁₂H₂₁NO₉S₃

IUPAC Name

{[(Z)-[(4E)-5-(methylsulfanyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene]amino]oxy}sulfonic acid

InChI Key

WKDRWPTXVNSBKA-FGZYSFEDSA-N

InChI Identifier

InChI=1S/C12H21NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,18,19,20)/b5-3+,13-8-/t7-,9-,10+,11-,12+/m1/s1

SMILES

CS\C=C\CC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\OS(O)(=O)=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 3.50e+00 g/l
LogS (ALOGPS): -2.08
LogP (ALOGPS): -1.32
Hydrogen Acceptors: 9
Hydrogen Donors: 5
Rotatable Bond Count: 9
Polar Surface Area: 166.10999999999999
Refractivity: 92.1472
Polarizability: 39.305724888578744
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -0.26990316073686327
pKa (strongest acidic): -3.581169310433021
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

No external links

Taxonomy as Food Phytochemical

Family: N-containing compounds
Class: Glucosinolates
Sub-class: Not Available

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Organooxygen compounds
Super-class: Organic oxygen compounds
Sub-class: Carbohydrates and carbohydrate conjugates
Direct Parent Name: Alkylglucosinolates
Alternative Parent Names: ["1,2-diols", "Hydrocarbon derivatives", "Monothioacetals", "Organic oxides", "Organic sulfuric acids and derivatives", "Organonitrogen compounds", "Oxacyclic compounds", "Oxanes", "Primary alcohols", "Secondary alcohols", "Sulfenyl compounds", "Thioenol ethers", "Thioglycosides"]
External Descriptor Annotations: Not Available
Substituent Names: ["1,2-diol", "Alcohol", "Aliphatic heteromonocyclic compound", "Alkylglucosinolate", "Glycosyl compound", "Hydrocarbon derivative", "Monothioacetal", "Organic nitrogen compound", "Organic oxide", "Organic sulfuric acid or derivatives", "Organoheterocyclic compound", "Organonitrogen compound", "Organosulfur compound", "Oxacycle", "Oxane", "Polyol", "Primary alcohol", "S-glycosyl compound", "Secondary alcohol", "Sulfenyl compound", "Thioenolether"]

Spectra from Phytohub

	Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Food Sources

	Name	Group
	Daikon radish	Vegetables, Cabbages		Show
	Radish	Vegetables, Root vegetables	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

Back

Showing entry for Glucoraphasatin