Identification

PhytoHub ID
PHUB000800
Name
Glucobrassicanapin
Systematic Name
Not Available
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-PCVOTWNSNA-M
InChI Identifier
InChI=1/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+/s2
SMILES
OCC1O[[email protected]@H](S\C(CCCC=C)=N\OS([O-])(=O)=O)C(O)[[email protected]@H](O)[[email protected]@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 Precursor

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

Food Sources of its Precursor(s)

No food source information available of its precursor(s)

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No inter-individual variations available

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