precursor metabolite

Showing entry for 3-(Isothiocyanatomethyl)-1H-indole

Identification

PhytoHub ID
PHUB002872
Name
3-(Isothiocyanatomethyl)-1H-indole
Systematic Name
indol-3-ylmethylisothiocyanate
Synonyms
Not Available
CAS Number
77012-75-0
Average Mass
188.25
Monoisotopic Mass
188.04081944
Chemical Formula
C10H8N2S
IUPAC Name
Not Available
InChI Key
IUGVJHWSHLFGAU-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H8N2S/c13-7-11-5-8-6-12-10-4-2-1-3-9(8)10/h1-4,6,12H,5H2
SMILES
[H]N1C([H])=C(C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])N=C=S
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
Not Available
Hydrogen Donors
Not Available
Rotatable Bond Count
Not Available
Polar Surface Area
Not Available
Refractivity
Not Available
Polarizability
Not Available
Formal Charge
Not Available
Physiological Charge
Not Available
pKa (strongest basic)
Not Available
pKa (strongest acidic)
Not Available
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
Isothiocyanates
Sub-class
Not Available

Taxonomy as Metabolite

Metabolite Family
N-containing compound metabolites
Metabolite Class
Glucosinolate and isothiocyanate metabolites
Metabolite Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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