Identification

PhytoHub ID
PHUB000800
Name
Glucobrassicanapin
Synonyms
  • 4-Pentenylglucosinolate
  • 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
36.226468039823544
Formal Charge
-1
Physiological Charge
-1
pKa (strongest basic)
-0.25913838036888504
pKa (strongest acidic)
-3.4887843090415966
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Taxonomy

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

Spectra

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

Metabolism

No metabolism information available

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