(5-carboxylic acid-2-furoyl)glycine
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
Structure for (5-carboxylic acid-2-furoyl)glycine
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
External Links
No external links
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 Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (59.01275576,4.542015756);(76.03930485,10.21077938);(139.002585,8.445960978);(168.0291341,7.985036258);(196.0240487,29.23677245);(214.0346134,22.20365185) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (28.01817548,2.999165913);(58.02874017,9.576750224);(59.01275576,9.905309727);(76.03930485,12.74595209);(122.0236548,3.05950399);(139.002585,7.649560612);(150.0185694,4.945671484);(168.0291341,15.35760719);(196.0240487,11.8902483);(214.0346134,4.011417583) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (28.01817548,18.84100451);(30.03382555,2.839203559);(39.02292652,5.882117156);(41.00219107,1.961158433);(53.00219107,7.022642644);(56.0130901,1.747454767);(58.02874017,13.05063364);(59.01275576,4.427623463);(65.00219107,1.577146889);(67.01784114,1.277380358);(74.02365479,1.513193738);(76.03930485,4.873598799);(83.01275576,5.858594422);(95.01275576,2.35064744);(96.99202031,1.415021958);(98.02365479,2.049245305);(122.0236548,1.718399547);(124.0029193,1.344375869);(139.002585,1.401629523) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (74.02475195,8.152425716);(138.0196666,4.80540673);(166.0145812,2.921874736);(168.0302313,12.36002915);(194.0094958,15.07111296);(212.0200605,43.56409701) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (56.01418726,4.594781811);(67.0189383,5.821865953);(74.02475195,22.85312396);(111.0087675,7.408883613);(114.0196666,3.104012488);(150.0196666,3.728815346);(166.0145812,5.215063279);(168.0302313,10.06870279);(194.0094958,9.601218912);(212.0200605,8.11874187) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (28.01927264,2.256945158);(39.02402368,2.430891291);(44.99820285,2.825293025);(53.00328823,2.494856055);(56.01418726,15.59552451);(67.0189383,5.466367568);(72.00910188,1.851664481);(74.02475195,19.20566854);(83.01385292,2.810513548);(87.00876754,1.63895997);(95.01385292,2.974694878);(98.02475195,1.652743797);(100.0040165,6.181600303);(124.0040165,2.243198332);(138.0196666,4.66504885);(140.0353166,2.086418747);(142.0145812,4.013132322) |
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