precursor metabolite

Showing entry for N-(2-furoyl)glycine

Identification

PhytoHub ID
PHUB002401
Name
N-(2-furoyl)glycine
Systematic Name
2-(furan-2-carbonylamino)acetic acid
Synonyms
  • furoylglycine
CAS Number
5657-19-2
Average Mass
169.136
Monoisotopic Mass
169.037507709
Chemical Formula
C7H7NO4
IUPAC Name
2-[(furan-2-yl)formamido]acetic acid
InChI Key
KSPQDMRTZZYQLM-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10)
SMILES
OC(=O)CNC(=O)C1=CC=CO1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
8.76e+00 g/l
LogS (ALOGPS)
-1.29
LogP (ALOGPS)
0.10
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
3
Polar Surface Area
79.54
Refractivity
38.5086
Polarizability
15.360855300129973
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.9694270763558905
pKa (strongest acidic)
3.342943262402008
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Miscellaneous phytochemicals
Class
Miscellaneous phytochemicals
Sub-class
Not Available

Taxonomy as Metabolite

Metabolite Family
Miscellaneous phytochemical metabolites
Metabolite Class
Miscellaneous phytochemical metabolites
Metabolite Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Carboxylic acids and derivatives
Super-class
Organic acids and derivatives
Sub-class
Amino acids, peptides, and analogues
Direct Parent Name
N-acyl-alpha amino acids
Alternative Parent Names
["2-heteroaryl carboxamides", "Carbonyl compounds", "Carboxylic acids", "Furoic acid and derivatives", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Organonitrogen compounds", "Organopnictogen compounds", "Oxacyclic compounds", "Secondary carboxylic acid amides"]
External Descriptor Annotations
["N-acylglycine", "furans"]
Substituent Names
["2-heteroaryl carboxamide", "Aromatic heteromonocyclic compound", "Carbonyl group", "Carboxamide group", "Carboxylic acid", "Furan", "Furoic acid or derivatives", "Heteroaromatic compound", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "N-acyl-alpha-amino acid", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Oxacycle", "Secondary carboxylic acid amide"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-00dj-5900000000-6cbf6d142c899f9771e52012-07-24View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0002-9000000000-cd57a1cab702e98c875c2012-07-24View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-0002-9000000000-8b32d656c71fd738f3412012-07-24View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-00di-2900000000-9206664131bdfa3658902017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-03di-0900000000-738aa07dfb5d53ce57992017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-03di-0900000000-865dba30b1c108a3d13b2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-0002-9000000000-a91b1211210bb8f901952021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-014i-9000000000-faf8b77d968f080cba212021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-014i-7900000000-b7521d30441c27b919f52021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-014i-9000000000-2742e01cd8b77cced0f52021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-f5ffaad4c0c4d730ea6c2021-09-20View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-5900000000-c07513c49c58f04a3e1a2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0adi-9400000000-3d30833dea00ac74df7f2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056r-9000000000-7e0dfe057126f738c9272017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-1900000000-7678dc42f17501a931ea2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00xr-9500000000-fd83308da5d9b35e56ad2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fr-9000000000-0c8d54936bac5e7918702017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9500000000-0b960c679a65eca87b642021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9100000000-9ded9f8a7299e7d310462021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-65b1623c08b6615786dd2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-9700000000-5ab7ebf5a21d1e39b9972021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9000000000-e311de2ac01dd79e3fa42021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014j-9000000000-0e743eaa509914e3dc8b2021-09-25View 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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