Identification

PhytoHub ID
PHUB000820
Name
Sinigrin
Synonyms
  • 2-Propenyl glucosinolate
  • Allylglucosinolate
  • Prop-2-enylglucosinolate
CAS Number
Not Available
Average Mass
358.36
Monoisotopic Mass
358.027197027
Chemical Formula
C10H16NO9S2
IUPAC Name
(E)-(1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}but-3-en-1-ylidene)amino sulfate
InChI Key
PHZOWSSBXJXFOR-IUSWXCLFSA-M
InChI Identifier
InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/p-1/b11-6+/t5?,7-,8+,9?,10+/m1/s1
SMILES
OCC1O[C@@H](S\C(CC=C)=N\OS([O-])(=O)=O)C(O)[C@@H](O)[C@@H]1O
Structure

Calculated Properties

Solubility (ALOGPS)
2.46e+01 g/l
LogS (ALOGPS)
-1.18
LogP (ALOGPS)
-0.88
Hydrogen Acceptors
9
Hydrogen Donors
4
Rotatable Bond Count
7
Polar Surface Area
168.93999999999997
Refractivity
73.5754
Polarizability
31.557141182551437
Formal Charge
-1
Physiological Charge
-1
pKa (strongest basic)
-0.4916051886020759
pKa (strongest acidic)
-3.6183476179623524
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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
HorseradishHerbs and Spices PublicationsShow
KaleVegetables, Cabbages PublicationsShow
MustardCondiments and seasonings PublicationsShow
Savoy cabbageVegetables, Cabbages PublicationsShow
WasabiHerbs and Spices PublicationsShow

Metabolism

No metabolism information available

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