Identification

PhytoHub ID
PHUB000817
Name
Neoglucobrassicin
Systematic Name
1-Methoxy-3-indolylmethyl-glucosinolate
Synonyms
  • 1-Methoxy-3-indolylmethyl glucosinolate
  • 1-Methoxy-indolylmethyl glucosinolate
  • 1-methoxyindol-3-ylmethyl glucosinolate
  • 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl](1Z)-2-(1-methoxyindol-3-yl)-N-sulfooxyethanimidothioate
CAS Number
Not Available
Average Mass
478.49
Monoisotopic Mass
478.071587264
Chemical Formula
C17H22N2O10S2
IUPAC Name
{[(E)-[2-(1-methoxy-1H-indol-3-yl)-1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxy}sulfonic acid
InChI Key
PKKMITFKYRCCOL-ABORFPJUSA-M
InChI Identifier
InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/p-1/b18-13+/t12?,14-,15+,16?,17+/m1/s1
SMILES
CON1C=C(C\C(S[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)=N/OS(O)(=O)=O)C2=C1C=CC=C2
Structure

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
10
Hydrogen Donors
5
Rotatable Bond Count
8
Polar Surface Area
180.26999999999998
Refractivity
108.8911
Polarizability
45.46426223259667
Formal Charge
Not Available
Physiological Charge
Not Available
pKa (strongest basic)
-0.35774763095447737
pKa (strongest acidic)
-3.5205895771739484
Number of Rings
Not Available
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

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

Spectra from Phytohub

Spectrum TypeInstrument TypeTechnologyIon ModeCollision EnergyView

Food Sources

NameGroup
BroccoliVegetables, Cabbages PublicationsShow
Brussel sproutsVegetables, Cabbages PublicationsShow
Cabbage, redVegetables, Cabbages PublicationsShow
Cabbage, WhiteVegetables, Cabbages PublicationsShow
CauliflowerVegetables, Cabbages PublicationsShow
KaleVegetables, Cabbages PublicationsShow
pak-choiVegetables, Cabbages PublicationsShow
Savoy cabbageVegetables, Cabbages PublicationsShow
Swede (Rutabaga)Vegetables, Root vegetables PublicationsShow
TurnipVegetables, Root vegetables PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Broccoli and mustard glucosinolates NeoglucobrassicinNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC17H22N2O10S2478.071587264 Detailed Intervention Studies

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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