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

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

Metabolism

No metabolism information available

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