precursor

Showing entry for Progoitrin

Identification

PhytoHub ID
PHUB000818
Name
Progoitrin
Systematic Name
2-Hydroxy-3-butenyl-glucosinolate
Synonyms
  • 2-Hydroxy-3-butenyl glucosinolate
  • 2-Hydroxybut-3-enyl glucosinolate
  • Glucorapiferin
CAS Number
585-95-5
Average Mass
388.38
Monoisotopic Mass
388.037761712
Chemical Formula
C11H18NO10S2
IUPAC Name
(2S,4S,5S)-2-{[(1E,3R)-3-hydroxy-1-[(sulfonatooxy)imino]pent-4-en-1-yl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol
InChI Key
MYHSVHWQEVDFQT-ZCXQZIKDSA-M
InChI Identifier
InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/p-1/b12-7+/t5-,6?,8+,9-,10?,11-/m0/s1
SMILES
[H][C@@](O)(C\C(S[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)=N/OS([O-])(=O)=O)C=C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.32e+01 g/l
LogS (ALOGPS)
-1.09
LogP (ALOGPS)
-1.28
Hydrogen Acceptors
10
Hydrogen Donors
5
Rotatable Bond Count
8
Polar Surface Area
189.16999999999996
Refractivity
79.5379
Polarizability
34.648995153748544
Formal Charge
-1
Physiological Charge
-1
pKa (strongest basic)
-0.4496837995017546
pKa (strongest acidic)
-3.59061489767781
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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