Identification

PhytoHub ID
PHUB000801
Name
Glucobrassicin
Systematic Name
Not Available
Synonyms
  • 3-Indolylmethyl glucosinolate
  • Indol-3-ylmethyl glucosinolate
CAS Number
Not Available
Average Mass
447.45
Monoisotopic Mass
447.053746128
Chemical Formula
C16H19N2O9S2
IUPAC Name
(E)-[2-(1H-indol-3-yl)-1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino sulfate
InChI Key
DNDNWOWHUWNBCK-ZGPOAVSLNA-M
InChI Identifier
InChI=1/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/p-1/b18-12+/t11?,13-,14+,15?,16+/s2
SMILES
OCC1O[[email protected]@H](S\C(CC2=CNC3=C2C=CC=C3)=N\OS([O-])(=O)=O)C(O)[[email protected]@H](O)[[email protected]@H]1O
Structure

Calculated Properties

Solubility (ALOGPS)
2.51e+00 g/l
LogS (ALOGPS)
-2.27
LogP (ALOGPS)
-0.15
Hydrogen Acceptors
9
Hydrogen Donors
5
Rotatable Bond Count
7
Polar Surface Area
184.73
Refractivity
100.11179999999997
Polarizability
42.04494983421696
Formal Charge
-1
Physiological Charge
-1
pKa (strongest basic)
-0.2947593080283381
pKa (strongest acidic)
-3.434571872015419
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Precursor

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
KaleVegetables, Cabbages PublicationsShow
MustardCondiments and seasonings PublicationsShow
RadishVegetables, Root vegetables PublicationsShow
Swede (Rutabaga)Vegetables, Root vegetables PublicationsShow
TurnipVegetables, Root vegetables 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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