Identification

PhytoHub ID
PHUB000796
Name
4-Hydroxyglucobrassicin
Systematic Name
Not Available
Synonyms
  • 4-Hydroxyindol-3-ylmethyl glucosinolate
CAS Number
Not Available
Average Mass
463.45
Monoisotopic Mass
463.048660748
Chemical Formula
C16H19N2O10S2
IUPAC Name
(E)-[2-(4-hydroxy-1H-indol-3-yl)-1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino sulfate
InChI Key
CSMYCLLHRFFFLG-SJNMOICANA-M
InChI Identifier
InChI=1/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/p-1/b18-11+/t10?,13-,14+,15?,16+/s2
SMILES
OCC1O[[email protected]@H](S\C(CC2=CNC3=C2C(O)=CC=C3)=N\OS([O-])(=O)=O)C(O)[[email protected]@H](O)[[email protected]@H]1O
Structure

Calculated Properties

Solubility (ALOGPS)
4.05e+00 g/l
LogS (ALOGPS)
-2.08
LogP (ALOGPS)
-0.16
Hydrogen Acceptors
10
Hydrogen Donors
6
Rotatable Bond Count
7
Polar Surface Area
204.95999999999998
Refractivity
102.09269999999998
Polarizability
42.918026462686626
Formal Charge
-1
Physiological Charge
-1
pKa (strongest basic)
-0.4145375860358675
pKa (strongest acidic)
-3.5424349069568457
Number of Rings
3
Rule of Five
No
Bioavailability
No
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
TurnipVegetables, Root vegetables PublicationsShow
WatercressHerbs 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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