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 Phytohub

Food Sources

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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