Identification

PhytoHub ID
PHUB000810
Name
Gluconapin
Synonyms
  • 3-butenyl glucosinolate
  • But-3-enyl glucosinolate
CAS Number
Not Available
Average Mass
372.38
Monoisotopic Mass
372.042847092
Chemical Formula
C11H18NO9S2
IUPAC Name
(E)-(1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene)amino sulfate
InChI Key
PLYQBXHVYUJNQB-JRIQBWFLSA-M
InChI Identifier
InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/p-1/b12-7+/t6?,8-,9+,10?,11+/m1/s1
SMILES
OCC1O[C@@H](S\C(CCC=C)=N\OS([O-])(=O)=O)C(O)[C@@H](O)[C@@H]1O
Structure

Calculated Properties

Solubility (ALOGPS)
1.56e+01 g/l
LogS (ALOGPS)
-1.40
LogP (ALOGPS)
-0.76
Hydrogen Acceptors
9
Hydrogen Donors
4
Rotatable Bond Count
8
Polar Surface Area
168.93999999999997
Refractivity
78.1764
Polarizability
33.946133581437586
Formal Charge
-1
Physiological Charge
-1
pKa (strongest basic)
-0.33385638510876026
pKa (strongest acidic)
-3.5510889028244472
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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
HorseradishHerbs and Spices PublicationsShow
MustardCondiments and seasonings PublicationsShow
pak-choiVegetables, Cabbages PublicationsShow
Swede (Rutabaga)Vegetables, Root vegetables PublicationsShow
TurnipVegetables, Root vegetables PublicationsShow
WasabiHerbs and Spices PublicationsShow

Metabolism

No metabolism information available

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