metabolite

Showing entry for (5-carboxylic acid-2-furoyl)glycine

Identification

PhytoHub ID
PHUB001894
Name
(5-carboxylic acid-2-furoyl)glycine
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
213.145
Monoisotopic Mass
213.027336949
Chemical Formula
C8H7NO6
IUPAC Name
5-[(carboxymethyl)carbamoyl]furan-2-carboxylic acid
InChI Key
BMLDRTOFHSQTSR-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C8H7NO6/c10-6(11)3-9-7(12)4-1-2-5(15-4)8(13)14/h1-2H,3H2,(H,9,12)(H,10,11)(H,13,14)
SMILES
OC(=O)CNC(=O)C1=CC=C(O1)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.13e+00 g/l
LogS (ALOGPS)
-2.28
LogP (ALOGPS)
0.10
Hydrogen Acceptors
5
Hydrogen Donors
3
Rotatable Bond Count
4
Polar Surface Area
116.84000000000002
Refractivity
45.642300000000006
Polarizability
18.627587464434
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.1890821666688143
pKa (strongest acidic)
2.7729618646070904
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Miscellaneous phytochemical metabolites
Class
Miscellaneous phytochemical metabolites
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 acids", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Organonitrogen compounds", "Organopnictogen compounds", "Oxacyclic compounds", "Secondary carboxylic acid amides"]
External Descriptor Annotations
Not Available
Substituent Names
["2-heteroaryl carboxamide", "Aromatic heteromonocyclic compound", "Carbonyl group", "Carboxamide group", "Carboxylic acid", "Furan", "Furoic acid", "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
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ot-2940000000-98a19d5049ce7b2f1e852019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ar1-7900000000-68d4c80ad47bb53b12292019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056r-9000000000-f72a9548c3a4a361c2c02019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1790000000-045aa8331b3a80bd70792019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02mi-7910000000-cfc0a4f57791dba093152019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fr-9200000000-aa75506412df709c91da2019-02-23View 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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