Identification

PhytoHub ID
PHUB000798
Name
Glucoalyssin
Systematic Name
Not Available
Synonyms
  • 5-(Methylsulfinyl)pentylglucosinolate
CAS Number
Not Available
Average Mass
450.51
Monoisotopic Mass
450.056783079
Chemical Formula
C13H24NO10S3
IUPAC Name
(3S,4S,6S)-2-(hydroxymethyl)-6-{[(1E)-6-methanesulfinyl-1-[(sulfonatooxy)imino]hexyl]sulfanyl}oxane-3,4,5-triol
InChI Key
HUCGRJSHMZWRQQ-HHDZEYTLNA-M
InChI Identifier
InChI=1/C13H25NO10S3/c1-26(19)6-4-2-3-5-9(14-24-27(20,21)22)25-13-12(18)11(17)10(16)8(7-15)23-13/h8,10-13,15-18H,2-7H2,1H3,(H,20,21,22)/p-1/b14-9+/t8?,10-,11+,12?,13+,26?/s2
SMILES
CS(=O)CCCCC\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)
1.62e+01 g/l
LogS (ALOGPS)
-1.46
LogP (ALOGPS)
-0.70
Hydrogen Acceptors
10
Hydrogen Donors
4
Rotatable Bond Count
11
Polar Surface Area
186.00999999999996
Refractivity
97.0983
Polarizability
42.98827043976713
Formal Charge
-1
Physiological Charge
-1
pKa (strongest basic)
-0.37943718192965625
pKa (strongest acidic)
-3.604369580815352
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
BroccoliVegetables, Cabbages PublicationsShow
CapersHerbs and Spices PublicationsShow
pak-choiVegetables, Cabbages PublicationsShow
Swede (Rutabaga)Vegetables, Root vegetables PublicationsShow
TurnipVegetables, Root vegetables 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

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