precursor

Showing entry for Glucocapparin

Identification

PhytoHub ID
PHUB000802
Name
Glucocapparin
Systematic Name
Not Available
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
Similar Structures

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
28.549151510243952
Formal Charge
-1
Physiological Charge
-1
pKa (strongest basic)
-0.4501256745466216
pKa (strongest acidic)
-3.7343619489589868
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

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

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

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

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

Back