Identification

PhytoHub ID
PHUB000813
Name
Glucoputranjivin
Systematic Name
Not Available
Synonyms
  • Isopropylglucosinolate
CAS Number
Not Available
Average Mass
360.37
Monoisotopic Mass
360.042847092
Chemical Formula
C10H18NO9S2
IUPAC Name
(E)-(2-methyl-1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene)amino sulfate
InChI Key
WGIQZGDVCQDPTG-INVBEBBHNA-M
InChI Identifier
InChI=1/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+/s2
SMILES
CC(C)C(\S[[email protected]@H]1OC(CO)[[email protected]@H](O)[[email protected]](O)C1O)=N/OS([O-])(=O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
2.65e+01 g/l
LogS (ALOGPS)
-1.16
LogP (ALOGPS)
-0.83
Hydrogen Acceptors
9
Hydrogen Donors
4
Rotatable Bond Count
6
Polar Surface Area
168.93999999999997
Refractivity
73.5048
Polarizability
32.48523735823659
Formal Charge
-1
Physiological Charge
-1
pKa (strongest basic)
-0.42735879652710307
pKa (strongest acidic)
-3.587848956018901
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Precursor

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

Spectra

No spectra information available

Food Sources

NameGroup
HorseradishHerbs and Spices PublicationsShow
WasabiHerbs and Spices PublicationsShow

Food Sources of its Precursor(s)

No food source information available of its precursor(s)

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No inter-individual variations available

Back