Identification

PhytoHub ID
PHUB000800
Name
Glucobrassicanapin
Systematic Name
4-Pentenyl-glucosinolate
Synonyms
  • 4-Pentenyl glucosinolate
  • Pent-4-enyl glucosinolate
CAS Number
Not Available
Average Mass
386.41
Monoisotopic Mass
386.058497156
Chemical Formula
C12H20NO9S2
IUPAC Name
(E)-(1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hex-5-en-1-ylidene)amino sulfate
InChI Key
XMJFVIGTHMOGNZ-PDUPTSSGSA-M
InChI Identifier
InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/p-1/b13-8+/t7?,9-,10+,11?,12+/m1/s1
SMILES
OCC1O[C@@H](S\C(CCCC=C)=N\OS([O-])(=O)=O)C(O)[C@@H](O)[C@@H]1O
Structure

Calculated Properties

Solubility (ALOGPS)
9.81e+00 g/l
LogS (ALOGPS)
-1.62
LogP (ALOGPS)
-0.52
Hydrogen Acceptors
9
Hydrogen Donors
4
Rotatable Bond Count
9
Polar Surface Area
168.93999999999997
Refractivity
82.7774
Polarizability
36.22646803982333
Formal Charge
-1
Physiological Charge
-1
pKa (strongest basic)
-0.259138380368885
pKa (strongest acidic)
-3.4887843090415966
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 Online Resources

No spectra information available

Food Sources

NameGroup
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

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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