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

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

Food Sources

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

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