precursor

Showing entry for Gluconapoleiferin

Identification

PhytoHub ID
PHUB000811
Name
Gluconapoleiferin
Systematic Name
2-hydroxy-4-pentenyl-glucosinolate
Synonyms
  • 2-hydroxy-4-pentenyl glucosinolate
  • 2-Hydroxypent-4-enyl glucosinolate
  • 2-Hydroxypent-4-enylglucosinolate
CAS Number
19764-03-5
Average Mass
402.41
Monoisotopic Mass
402.053411776
Chemical Formula
C12H20NO10S2
IUPAC Name
(2S,4S,5S)-2-{[(1E,3S)-3-hydroxy-1-[(sulfonatooxy)imino]hex-5-en-1-yl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol
InChI Key
ZEGLQSKFSKZGRO-GAQZTCCMSA-M
InChI Identifier
InChI=1S/C12H21NO10S2/c1-2-3-6(15)4-8(13-23-25(19,20)21)24-12-11(18)10(17)9(16)7(5-14)22-12/h2,6-7,9-12,14-18H,1,3-5H2,(H,19,20,21)/p-1/b13-8+/t6-,7?,9+,10-,11?,12-/m0/s1
SMILES
[H][C@](O)(CC=C)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)
2.45e+01 g/l
LogS (ALOGPS)
-1.23
LogP (ALOGPS)
-1.08
Hydrogen Acceptors
10
Hydrogen Donors
5
Rotatable Bond Count
9
Polar Surface Area
189.16999999999996
Refractivity
84.29289999999999
Polarizability
36.90853097970238
Formal Charge
-1
Physiological Charge
-1
pKa (strongest basic)
-0.37542949155162353
pKa (strongest acidic)
-3.5298334897620616
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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