Identification

PhytoHub ID
PHUB000813
Name
Glucoputranjivin
Systematic Name
Isopropyl-glucosinolate
Synonyms
  • Isopropylglucosinolate
CAS Number
Not Available
Average Mass
361.38
Monoisotopic Mass
361.050123544
Chemical Formula
C10H19NO9S2
IUPAC Name
{[(E)-(2-methyl-1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene)amino]oxy}sulfonic acid
InChI Key
WGIQZGDVCQDPTG-DTDAJARQSA-M
InChI Identifier
InChI=1S/C10H19NO9S2/c1-4(2)9(11-20-22(16,17)18)21-10-8(15)7(14)6(13)5(3-12)19-10/h4-8,10,12-15H,3H2,1-2H3,(H,16,17,18)/p-1/b11-9+/t5?,6-,7+,8?,10+/m1/s1
SMILES
CC(C)C(\S[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)=N/OS(O)(=O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
9
Hydrogen Donors
5
Rotatable Bond Count
6
Polar Surface Area
166.10999999999999
Refractivity
74.62650000000001
Polarizability
32.899451506503254
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-0.42735879652710307
pKa (strongest acidic)
-3.587848956018901
Number of Rings
1
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

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

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
HorseradishHerbs and Spices PublicationsShow
WasabiHerbs and Spices PublicationsShow

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

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