Identification

PhytoHub ID
PHUB000802
Name
Glucocapparin
Synonyms
  • Methylglucosinolate
CAS Number
Not Available
Average Mass
332.32
Monoisotopic Mass
332.011546963
Chemical Formula
C8H14NO9S2
IUPAC Name
(E)-(1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene)amino sulfate
InChI Key
UBTOEGCOMHAXGV-KADDAKOPSA-M
InChI Identifier
InChI=1S/C8H15NO9S2/c1-3(9-18-20(14,15)16)19-8-7(13)6(12)5(11)4(2-10)17-8/h4-8,10-13H,2H2,1H3,(H,14,15,16)/p-1/b9-3+/t4?,5-,6+,7?,8+/m1/s1
SMILES
C\C(S[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)=N/OS([O-])(=O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
6.03e+01 g/l
LogS (ALOGPS)
-0.76
LogP (ALOGPS)
-1.20
Hydrogen Acceptors
9
Hydrogen Donors
4
Rotatable Bond Count
5
Polar Surface Area
168.93999999999997
Refractivity
64.30340000000001
Polarizability
28.549151510244485
Formal Charge
-1
Physiological Charge
-1
pKa (strongest basic)
-0.45012567454662167
pKa (strongest acidic)
-3.7343619489589868
FreewebChemaxon powered

Taxonomy

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

Spectra

No spectra information available

Food Sources

NameGroup
CapersHerbs and Spices PublicationsShow
HorseradishHerbs and Spices PublicationsShow
WasabiHerbs and Spices PublicationsShow

Metabolism

No metabolism information available

Back