PhytoHub: Showing entry for 4-Hydroxyglucobrassicin

4-Hydroxyglucobrassicin

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

Similar Structures

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

External Links

No external links

Taxonomy as Precursor

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

Spectra from Online Resources

No spectra information available

Food Sources

Name	Group
Broccoli	Vegetables, Cabbages	Publications	Show
Brussel sprouts	Vegetables, Cabbages	Publications	Show
Cabbage, red	Vegetables, Cabbages	Publications	Show
Cabbage, White	Vegetables, Cabbages	Publications	Show
Capers	Herbs and Spices	Publications	Show
Cauliflower	Vegetables, Cabbages	Publications	Show
Kale	Vegetables, Cabbages	Publications	Show
Mustard	Condiments and seasonings	Publications	Show
Turnip	Vegetables, Root vegetables	Publications	Show
Watercress	Vegetables, Leaf vegetables	Publications	Show

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No data on inter-individual variations available

Back

Showing entry for 4-Hydroxyglucobrassicin