Identification

PhytoHub ID
PHUB000818
Name
Progoitrin
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

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
34.64899515373962
Formal Charge
-1
Physiological Charge
-1
pKa (strongest basic)
-0.4496837995017545
pKa (strongest acidic)
-3.59061489767781
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Taxonomy

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

Spectra

No spectra information available

Food Sources

NameGroup
BroccoliVegetables, Cabbages PublicationsShow
Brussel sproutsVegetables, Cabbages PublicationsShow
Cabbage, redVegetables, Cabbages PublicationsShow
Cabbage, WhiteVegetables, Cabbages PublicationsShow
CapersHerbs and Spices PublicationsShow
CauliflowerVegetables, Cabbages PublicationsShow
Common cabbageVegetables, Cabbages PublicationsShow
KaleVegetables, Cabbages PublicationsShow
KohlrabiVegetables, Root vegetables PublicationsShow
MustardCondiments and seasonings PublicationsShow
pak-choiVegetables, Cabbages PublicationsShow
Savoy cabbageVegetables, Cabbages PublicationsShow
Swede (Rutabaga)Vegetables, Root vegetables PublicationsShow
TurnipVegetables, Root vegetables PublicationsShow

Metabolism

No metabolism information available

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