Identification

PhytoHub ID
PHUB000816
Name
Glucotropaeolin
Systematic Name
Not Available
Synonyms
  • Benzylglucosinolate
CAS Number
Not Available
Average Mass
408.42
Monoisotopic Mass
408.042847092
Chemical Formula
C14H18NO9S2
IUPAC Name
(E)-(2-phenyl-1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene)amino sulfate
InChI Key
QQGLQYQXUKHWPX-QOGWPGSMNA-M
InChI Identifier
InChI=1/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/p-1/b15-10+/t9?,11-,12+,13?,14+/s2
SMILES
OCC1O[[email protected]@H](S\C(CC2=CC=CC=C2)=N\OS([O-])(=O)=O)C(O)[[email protected]@H](O)[[email protected]@H]1O
Structure

Calculated Properties

Solubility (ALOGPS)
6.49e+00 g/l
LogS (ALOGPS)
-1.82
LogP (ALOGPS)
-0.27
Hydrogen Acceptors
9
Hydrogen Donors
4
Rotatable Bond Count
7
Polar Surface Area
168.93999999999997
Refractivity
89.02530000000002
Polarizability
37.28164236408611
Formal Charge
-1
Physiological Charge
-1
pKa (strongest basic)
-0.4071668067309791
pKa (strongest acidic)
-3.513863736652296
Number of Rings
2
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
Garden cressVegetables, Leaf vegetables PublicationsShow
HorseradishHerbs and Spices PublicationsShow
RadishVegetables, Root vegetables PublicationsShow

Food Sources of its Precursor(s)

No food source information available of its precursor(s)

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Glucotropaeolin S-(Benzylcarbamothioyl)-L-cysteinylglycinehumanplasma, urinehost metabolismNot AvailableNot AvailableNot AvailableC13H17N3O3S2327.071133767 Detailed Intervention Studies Publications

Inter-Individual Variations Metabolism

No inter-individual variations available

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