Identification

PhytoHub ID
PHUB000805
Name
Glucoerucin
Systematic Name
Not Available
Synonyms
  • 4-(Methylthio)butylglucosinolate
  • 4-Methylthiobutyl glucosinolate
CAS Number
Not Available
Average Mass
420.49
Monoisotopic Mass
420.046218394
Chemical Formula
C12H22NO9S3
IUPAC Name
(E)-[5-(methylsulfanyl)-1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene]amino sulfate
InChI Key
GKUMMDFLKGFCKH-PCVOTWNSNA-M
InChI Identifier
InChI=1/C12H23NO9S3/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/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/p-1/b13-8+/t7?,9-,10+,11?,12+/s2
SMILES
CSCCCC\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)
5.50e+00 g/l
LogS (ALOGPS)
-1.90
LogP (ALOGPS)
-0.45
Hydrogen Acceptors
9
Hydrogen Donors
4
Rotatable Bond Count
10
Polar Surface Area
168.93999999999997
Refractivity
90.74059999999999
Polarizability
40.253475600422725
Formal Charge
-1
Physiological Charge
-1
pKa (strongest basic)
-0.21811535657922246
pKa (strongest acidic)
-3.544322143918647
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
RadishVegetables, Root vegetables PublicationsShow
Rocket saladVegetables, Leaf vegetables PublicationsShow
Swede (Rutabaga)Vegetables, 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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