precursor metabolite

Showing entry for 4-pentenyl isothiocyanate

Identification

PhytoHub ID
PHUB001838
Name
4-pentenyl isothiocyanate
Systematic Name
Not Available
Synonyms
  • 4-Pentenyl-ITC
CAS Number
Not Available
Average Mass
127.21
Monoisotopic Mass
127.045570468
Chemical Formula
C6H9NS
IUPAC Name
5-isothiocyanatopent-1-ene
InChI Key
DBISBKDNOKIADM-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C6H9NS/c1-2-3-4-5-7-6-8/h2H,1,3-5H2
SMILES
C=CCCCN=C=S
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
7.70e-02 g/l
LogS (ALOGPS)
-3.22
LogP (ALOGPS)
2.98
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
4
Polar Surface Area
12.36
Refractivity
39.8478
Polarizability
14.671038383709671
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
1.6145709809065687
pKa (strongest acidic)
Not Available
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
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

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Isothiocyanates
Super-class
Organosulfur compounds
Sub-class
Not Available
Direct Parent Name
Isothiocyanates
Alternative Parent Names
["Hydrocarbon derivatives", "Organonitrogen compounds", "Organopnictogen compounds", "Propargyl-type 1,3-dipolar organic compounds"]
External Descriptor Annotations
Not Available
Substituent Names
["Aliphatic acyclic compound", "Hydrocarbon derivative", "Isothiocyanate", "Organic 1,3-dipolar compound", "Organic nitrogen compound", "Organonitrogen compound", "Organopnictogen compound", "Propargyl-type 1,3-dipolar organic compound"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-6900000000-396a21b2ef411234ccd82017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9100000000-f9063e8cfa24ee6a53eb2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gbc-9000000000-02ccd98ce72f4be0ccde2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-3900000000-bf4da00bcf6d39df67bb2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a7i-9300000000-ca6cfce482de77095a832017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-66c809b0364da6698de02017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-9400000000-9ae927459c0e6b997c5a2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kf-9000000000-0f81f047ff86010784f72021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0avi-9000000000-7abc22059487ca72b0be2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-286b63d3516de7d14a122021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-286b63d3516de7d14a122021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-286b63d3516de7d14a122021-09-22View Spectrum

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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