N-(2-furoyl)glycine
precursor
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
Structure for N-(2-furoyl)glycine
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
External Links
- PubChem
- 21863
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 Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (25.00727602,0.7812347651);(26.01510062,1.341718651);(38.01510062,0.9026934751);(39.02292522,3.004694476);(40.03074982,0.9926350652);(43.98927962,1.053158541);(44.99710422,4.805120431);(46.00492882,0.882977096);(58.00492882,1.061815364);(59.01275342,1.847131341);(68.02566392,0.6998218652);(74.02365122,0.9265172489);(94.00492882,2.962967445);(95.01275342,33.66286666);(96.01614314,1.924487836);(96.02057802,3.918852153);(97.02840262,1.233729129);(102.0185653,0.7655120362);(123.0314758,0.6947153813);(124.0393004,10.34613272);(125.0423805,0.7499902186);(125.047125,1.080950902);(151.0263899,1.616510163);(152.0342145,1.519171165);(169.0369532,1.759850973) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (26.01510062,0.9077948973);(27.02292522,0.9335308111);(39.02292522,3.227747632);(44.99710422,0.7362959665);(57.01550142,0.9110199318);(59.03115062,0.7787912338);(71.03115062,1.027767154);(73.01041552,0.7686175946);(73.04679982,8.338495014);(74.04796012,0.7134936352);(74.05462442,0.8315556811);(75.02606472,2.12587394);(75.06244902,0.8047693456);(89.04171392,3.361254799);(90.04953852,1.481846222);(91.05736312,1.28341825);(94.00492882,0.8788708466);(95.01275342,15.40523117);(96.01614314,0.8807087136);(96.02057802,2.293789593);(117.036628,2.576108785);(124.0393004,13.26596268);(125.0423805,0.9616484261);(125.047125,0.7484093879);(131.0522772,1.056849387);(152.0342145,3.100784305);(169.0369532,0.9836215732);(170.0447778,0.9488233782);(224.0737383,1.005874251);(226.0530032,1.711872239);(241.076477,0.7764968988) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,0.7812347651);(26.01510062,1.341718651);(38.01510062,0.9026934751);(39.02292522,3.004694476);(40.03074982,0.9926350652);(43.98927962,1.053158541);(44.99710422,4.805120431);(46.00492882,0.882977096);(58.00492882,1.061815364);(59.01275342,1.847131341);(68.02566392,0.6998218652);(74.02365122,0.9265172489);(94.00492882,2.962967445);(95.01275342,33.66286666);(96.01614314,1.924487836);(96.02057802,3.918852153);(97.02840262,1.233729129);(102.0185653,0.7655120362);(123.0314758,0.6947153813);(124.0393004,10.34613272);(125.0423805,0.7499902186);(125.047125,1.080950902);(151.0263899,1.616510163);(152.0342145,1.519171165);(169.0369532,1.759850973) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,0.7812347651);(26.01510062,1.341718651);(38.01510062,0.9026934751);(39.02292522,3.004694476);(40.03074982,0.9926350652);(43.98927962,1.053158541);(44.99710422,4.805120431);(46.00492882,0.882977096);(58.00492882,1.061815364);(59.01275342,1.847131341);(68.02566392,0.6998218652);(74.02365122,0.9265172489);(94.00492882,2.962967445);(95.01275342,33.66286666);(96.01614314,1.924487836);(96.02057802,3.918852153);(97.02840262,1.233729129);(102.0185653,0.7655120362);(123.0314758,0.6947153813);(124.0393004,10.34613272);(125.0423805,0.7499902186);(125.047125,1.080950902);(151.0263899,1.616510163);(152.0342145,1.519171165);(169.0369532,1.759850973) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (25.00727602,1.236208569);(38.01510062,0.6712034127);(39.02292522,4.572679398);(43.01783932,0.6811030232);(43.98927962,0.8301622426);(44.99710422,5.284253476);(57.01550142,1.617792384);(58.00492882,0.9852293123);(59.01275342,2.511413363);(59.03115062,0.6784020507);(71.03115062,3.007178425);(72.03897522,0.7160702647);(73.04679982,19.74152175);(74.04796012,1.689207716);(75.04406895,0.7067946721);(75.06244902,1.349287921);(94.00492882,1.211962128);(95.01275342,21.82201992);(96.01614314,1.247553047);(96.02057802,2.245537433);(182.063175,0.9393014185);(195.0709996,0.8569066497);(196.0788242,1.860411274);(197.0866488,0.9729234589);(223.0659137,0.8509472566);(224.0737383,0.8768480449);(226.0530032,1.305920239) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (25.00727602,0.7533894213);(27.02292522,1.390784196);(39.02292522,3.572173067);(41.03857442,1.576895498);(44.99710422,0.7264925461);(55.05422362,0.7896886937);(57.01550142,0.7927743156);(57.06987282,1.630224858);(59.03115062,2.279138967);(73.01041552,1.4097119);(75.02606472,5.829916669);(77.04171392,1.491513228);(95.01275342,10.600188);(96.02057802,1.957230718);(97.02840262,1.153858808);(103.0209788,1.586912943);(115.0209788,0.8596975602);(115.0937474,1.011255173);(124.0393004,9.382684874);(125.047125,0.9707381853);(126.0549496,1.042672719);(131.0886615,1.360201794);(152.0342145,3.626904499);(168.0291286,1.843409447);(169.0369532,1.004226133);(170.0447778,2.081859484);(212.037354,0.7126886351);(225.0451786,1.280360205);(226.0530032,2.692916617);(227.0608278,1.260107696);(268.0999508,1.709706182) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (25.00727602,0.6084865401);(39.02292522,3.311327003);(41.03857442,1.563398885);(43.01783932,0.5914908982);(44.99710422,3.816061796);(47.01275342,0.8360262584);(55.05422362,0.9167417074);(56.06204822,0.6926801289);(57.01550142,1.552847576);(57.06987282,3.334570206);(58.00492882,0.9322597646);(59.01275342,4.657606297);(59.03115062,3.292420174);(94.00492882,2.31711774);(95.01275342,27.86357015);(96.01614314,1.592945199);(96.02057802,3.402126059);(97.02840262,2.343961699);(115.0937474,2.251083412);(124.0393004,0.7169438301);(168.0291286,1.987925289);(170.0447778,1.221088139);(180.0475258,0.8604846032);(182.063175,2.197308746);(208.0424399,0.5944010503);(216.1050367,0.6477951034);(226.0530032,1.997524525);(227.0608278,0.5749995836);(238.1257718,0.7507425196);(266.1206859,0.7741079149);(268.0999508,0.5931536414) | |
| LC-MS/MS | Quattro_QQQ | Positive | low | View Spectrum | (95.062,91.045);(124.021,100.0);(151.982,26.306);(169.972,22.575) | |
| LC-MS/MS | Quattro_QQQ | Positive | med | View Spectrum | (67.151,3.69);(95.031,100.0) | |
| LC-MS/MS | Quattro_QQQ | Positive | high | View Spectrum | (67.143,19.417);(95.008,100.0) | |
| LC-MS/MS | Linear Ion Trap | negative | Not Available | View Spectrum | (66.945492,21.429718);(99.961863,10.068445);(123.987153,100.0);(149.982497,2.545087);(168.02087,2.002186) | |
| LC-MS/MS | Linear Ion Trap | positive | Not Available | View Spectrum | (163.95661,100.0);(181.964768,2.554903);(184.981916,0.571259);(189.903317,0.820986);(193.980251,3.130633);(194.500004,0.592446);(198.97964,1.217735);(202.790815,0.575846) | |
| LC-MS/MS | Linear Ion Trap | positive | Not Available | View Spectrum | (163.949948,100.0);(175.932263,1.752543);(177.876504,3.429802);(179.932301,1.003888);(181.946733,2.707501);(189.846691,41.453802);(193.969951,0.857781);(198.958925,0.670939);(207.892234,3.485447) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (95.013,100.0);(124.03654,3.42) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (41.00289,5.68);(49.01735,3.79);(52.01762,3.79);(66.02731,3.79);(67.02092,100.0);(68.01385,5.68);(72.01213,1.89);(95.01702,9.42);(96.04998,1.62);(168.03038,5.63) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (56.01423,1.4);(66.01225,5.6);(67.01934,94.5);(68.0155,6.4);(69.03877,1.9);(94.00536,3.1);(95.01317,7.8);(96.04715,5.3);(97.02763,2.9);(100.00407,5.5);(124.04073,40.7);(168.03209,100.0) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (39.02469,8.4);(41.00261,2.5);(49.00767,4.1);(66.01083,9.7);(67.01939,100.0);(68.0142,2.5);(69.03445,6.2);(82.02809,3.4);(95.0148,12.8);(96.0467,4.0);(100.00363,2.1);(124.04381,8.6) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (38.01559,28.8);(39.02346,9.4);(41.00385,94.4);(49.00849,81.2);(51.0236,8.6);(66.01171,100.0);(67.01931,95.4);(69.03511,15.3) | |
| LC-MS/MS | LC-ESI-Q | Positive | high | View Spectrum | (92.05,0.015);(95.013,1.0);(95.049,0.01);(124.04,0.441);(125.096,0.011);(125.108,0.029);(152.034,0.046);(153.091,0.016);(170.045,0.028);(170.097,0.189);(170.117,0.035) | |
| LC-MS/MS | LC-ESI-Q | Negative | high | View Spectrum | (63.399,0.01);(67.018,0.472);(68.013,0.077);(69.034,0.012);(86.635,0.01);(95.013,0.091);(95.471,0.01);(96.044,0.019);(99.419,0.01);(99.924,0.012);(100.003,0.082);(104.053,0.01);(122.893,0.022);(124.039,0.507);(132.867,0.02);(138.019,0.014);(168.03,1.0) | |
| LC-MS/MS | LC-ESI-QTOF | Negative | medium | View Spectrum | (52.018,0.038);(66.027,0.038);(67.021,1.0);(67.292,0.038);(67.427,0.038);(68.014,0.057);(72.012,0.019);(95.017,0.094);(96.05,0.016);(168.03,0.056) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (59.01275576,5.179813387);(76.03930485,14.29831493);(95.01275576,12.02520049);(124.0393049,9.703843314);(152.0342195,8.751407496);(170.0447842,35.2489225) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (28.01817548,3.513087467);(58.02874017,11.81400878);(59.01275576,10.48460099);(76.03930485,16.45581469);(95.01275576,10.36033012);(124.0393049,14.84826696);(142.0498695,2.27069192);(152.0342195,5.016178769);(170.0447842,5.434615681) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (28.01817548,26.99684998);(30.03382555,4.484652678);(39.02292652,4.645464081);(53.00219107,4.37815138);(56.0130901,3.117589164);(58.02874017,19.0574569);(59.01275576,6.13323226);(69.0334912,3.469422811);(76.03930485,5.881855504);(95.01275576,4.324730903) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (56.01418726,1.844310813);(67.0189383,1.949232436);(74.02475195,9.618406029);(124.040402,11.51410808);(150.0196666,9.111128567);(168.0302313,56.0405868) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (56.01418726,6.051849953);(67.0189383,15.29923061);(74.02475195,28.71282455);(114.0196666,4.790027219);(124.040402,7.102989974);(140.0353166,2.158247584);(150.0196666,3.220904461);(168.0302313,13.43219848) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (28.01927264,3.390623674);(30.03492271,1.59327731);(39.02402368,12.12665304);(44.99820285,2.872138808);(56.01418726,22.35833633);(65.00328823,2.748614214);(67.0189383,3.309775003);(72.00910188,2.020144194);(74.02475195,26.75311542);(100.0040165,3.818988266) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (95.01276,100.0);(95.01276,100.0);(95.01276,100.0);(95.01276,100.0);(95.01276,100.0);(95.01276,100.0);(124.0393,21.84);(124.0393,21.84);(124.0393,21.84);(124.0393,21.84);(124.0393,21.84);(152.03422,17.24);(152.03422,17.24);(152.03422,17.24);(152.03422,17.24);(170.04478,26.82);(170.04478,26.82);(170.04478,26.82);(170.04478,26.82);(170.04478,26.82) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (56.01309,7.46);(58.02874,9.19);(58.02874,9.19);(69.03349,14.28);(69.03349,14.28);(95.01276,100.0);(95.01276,100.0);(95.01276,100.0);(95.01276,100.0);(95.01276,100.0);(95.01276,100.0);(124.0393,18.87);(124.0393,18.87);(124.0393,18.87);(124.0393,18.87);(124.0393,18.87) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02293,8.81);(51.02293,8.19);(67.01784,11.74);(77.00219,11.3);(95.01276,100.0);(95.01276,100.0);(95.01276,100.0);(95.01276,100.0);(95.01276,100.0);(95.01276,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (67.01894,100.0);(67.01894,100.0);(124.0404,21.81);(124.0404,21.81);(124.0404,21.81);(124.0404,21.81);(124.0404,21.81);(150.01967,33.61);(150.01967,33.61);(150.01967,33.61);(150.01967,33.61);(168.03023,31.86);(168.03023,31.86);(168.03023,31.86);(168.03023,31.86);(168.03023,31.86);(168.03023,31.86) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (56.01419,14.47);(67.01894,100.0);(67.01894,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,19.44);(49.00837,60.6);(67.01894,100.0);(67.01894,100.0) |
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