2-Hydroxy-N-(2-hydroxyphenyl)acetamide
Showing entry for 2-Hydroxy-N-(2-hydroxyphenyl)acetamide
Identification
- PhytoHub ID
- PHUB002296
- Name
- 2-Hydroxy-N-(2-hydroxyphenyl)acetamide
- Systematic Name
- 2-hydroxy-N-(2-hydroxyphenyl)acetamide
- Synonyms
- HHPAA
- CAS Number
- 78958-15-3
- Average Mass
- 167.164
- Monoisotopic Mass
- 167.058243154
- Chemical Formula
- C8H9NO3
- IUPAC Name
- 2-hydroxy-N-(2-hydroxyphenyl)ethanimidic acid
- InChI Key
- OYHOCUAXXOWENX-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C8H9NO3/c10-5-8(12)9-6-3-1-2-4-7(6)11/h1-4,10-11H,5H2,(H,9,12)
- SMILES
OCC(O)=NC1=CC=CC=C1O
- Structure
Structure for 2-Hydroxy-N-(2-hydroxyphenyl)acetamide
Calculated Properties
- Solubility (ALOGPS)
- 2.19e+00 g/l
- LogS (ALOGPS)
- -1.88
- LogP (ALOGPS)
- 0.00
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 2
- Polar Surface Area
- 73.05000000000001
- Refractivity
- 45.359199999999994
- Polarizability
- 16.398627105910116
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -0.9287233955783555
- pKa (strongest acidic)
- 3.42066528657257
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Metabolite
- Family
- N-containing compound metabolites
- Class
- Miscellaneous N-containing compound metabolites
- Sub-class
- Hydroxamic acid metabolites
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Benzene and substituted derivatives
- Super-class
- Benzenoids
- Sub-class
- Anilides
- Direct Parent Name
- Anilides
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Carbonyl compounds", "Hydrocarbon derivatives", "N-arylamides", "Organic oxides", "Primary alcohols", "Secondary carboxylic acid amides"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Alcohol", "Anilide", "Aromatic homomonocyclic compound", "Carbonyl group", "Carboxamide group", "Carboxylic acid derivative", "Hydrocarbon derivative", "N-arylamide", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Phenol", "Primary alcohol", "Secondary carboxylic acid amide"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (29.00219012,1.810389267);(30.01001472,0.7340961647);(31.01783932,3.739981545);(39.02292522,1.514745925);(41.00219012,0.6988450227);(49.00727602,0.9268790088);(51.02292522,0.644153235);(53.03857442,0.8203578197);(59.01275342,3.953899004);(77.00219012,0.6544521101);(79.01783932,0.8142467988);(80.02566392,0.5782902715);(80.04947222,0.599217182);(81.03348852,1.117276436);(82.06512142,0.6670361798);(94.04131312,0.9522421099);(107.0365617,2.929144393);(108.0443863,10.44895776);(109.0474605,0.7535266451);(109.0522109,14.80771167);(110.0552917,1.070079697);(110.0600355,2.468918568);(111.0678601,2.080545878);(135.0314758,1.267648431);(136.0393004,5.379497452);(137.047125,2.307381278);(138.0549496,1.390492446);(139.0627742,0.9440757927);(149.047125,1.937941819);(150.0549496,2.223283318);(167.0576883,4.220472202) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (31.01784114,1.074234441);(59.01275576,8.957400827);(110.0600403,17.47138487);(136.0393049,2.130643352);(150.0549549,3.944854671);(168.0655196,61.92732015) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (31.01784114,2.237650513);(59.01275576,20.06209189);(80.04947561,2.634836353);(110.0600403,9.360458604);(136.0393049,7.166556008);(138.0549549,2.539175695);(140.070605,1.841219096);(150.0549549,12.23622166);(168.0655196,23.06482987) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (31.01784114,2.664679849);(41.00219107,4.633194358);(43.01784114,1.251766902);(49.00727645,2.251625688);(51.02292652,4.134117135);(53.03857658,2.650323815);(56.99710569,1.749013423);(59.01275576,6.796626398);(64.01817548,2.177255432);(66.03382555,3.467862145);(68.04947561,1.963659542);(78.03382555,2.811908931);(79.01784114,1.233817615);(80.04947561,13.09782945);(81.0334912,1.716342268);(82.06512568,2.817495907);(83.04914126,2.115472788);(94.02874017,2.868760868);(94.06512568,1.233629414);(108.0443902,3.679319167);(110.0600403,13.91984814);(150.0549549,1.653789205) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (56.99820285,2.984139141);(108.0454874,19.15541197);(134.0247519,3.081376373);(136.040402,4.873858156);(148.040402,2.561930932);(166.0509667,58.73332982) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (56.99820285,8.078420942);(108.0454874,24.53702433);(134.0247519,9.061097758);(136.040402,5.279472362);(148.040402,7.475758107);(166.0509667,27.69772645) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (29.00328823,3.2837057);(41.00328823,1.924246518);(41.9985372,3.185449796);(51.02402368,3.467789654);(56.99820285,11.92414957);(67.0189383,1.969933574);(76.01927264,3.064653798);(78.03492271,7.691084622);(80.05057277,5.953171795);(106.0298373,3.178603022);(108.0454874,33.50920415);(134.0247519,2.254166749) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (82.06513,7.27);(110.06004,100.0);(110.06004,100.0);(110.06004,100.0);(110.06004,100.0);(110.06004,100.0);(110.06004,100.0);(110.06004,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (80.04948,10.59);(82.06513,13.61);(83.04914,11.12);(108.04439,39.31);(108.04439,39.31);(108.04439,39.31);(108.04439,39.31);(108.04439,39.31);(108.04439,39.31);(108.04439,39.31);(108.04439,39.31);(108.04439,39.31);(110.06004,100.0);(110.06004,100.0);(110.06004,100.0);(110.06004,100.0);(110.06004,100.0);(110.06004,100.0);(110.06004,100.0);(150.05495,14.04);(150.05495,14.04);(150.05495,14.04);(150.05495,14.04);(150.05495,14.04);(150.05495,14.04);(150.05495,14.04) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02293,24.6);(41.03858,20.56);(43.01784,20.39);(51.02293,21.38);(53.03858,16.14);(54.03383,4.88);(56.04948,8.96);(63.02293,6.19);(65.03858,32.05);(78.03383,7.91);(79.05423,7.57);(80.04948,100.0);(82.06513,15.97);(93.03349,5.17);(93.03349,5.17);(94.06513,10.78);(95.04914,6.83);(95.04914,6.83);(95.04914,6.83);(95.04914,6.83);(108.04439,39.0);(108.04439,39.0);(108.04439,39.0);(108.04439,39.0);(108.04439,39.0);(108.04439,39.0);(108.04439,39.0);(108.04439,39.0);(108.04439,39.0);(110.06004,31.11);(110.06004,31.11);(110.06004,31.11);(110.06004,31.11);(110.06004,31.11);(110.06004,31.11);(110.06004,31.11) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (108.04549,96.33);(108.04549,96.33);(108.04549,96.33);(108.04549,96.33);(108.04549,96.33);(108.04549,96.33);(108.04549,96.33);(108.04549,96.33);(134.02475,30.43);(134.02475,30.43);(134.02475,30.43);(134.02475,30.43);(134.02475,30.43);(134.02475,30.43);(148.0404,100.0);(148.0404,100.0);(148.0404,100.0);(148.0404,100.0);(148.0404,100.0);(148.0404,100.0);(166.05097,77.23);(166.05097,77.23);(166.05097,77.23);(166.05097,77.23);(166.05097,77.23);(166.05097,77.23) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (41.00329,12.95);(41.99854,13.08);(92.05057,15.05);(93.03459,16.05);(93.03459,16.05);(108.04549,100.0);(108.04549,100.0);(108.04549,100.0);(108.04549,100.0);(108.04549,100.0);(108.04549,100.0);(108.04549,100.0);(108.04549,100.0);(110.06114,12.1);(110.06114,12.1);(110.06114,12.1);(110.06114,12.1);(130.02984,20.9);(134.02475,15.34);(134.02475,15.34);(134.02475,15.34);(134.02475,15.34);(134.02475,15.34);(134.02475,15.34);(148.0404,23.61);(148.0404,23.61);(148.0404,23.61);(148.0404,23.61);(148.0404,23.61);(148.0404,23.61);(166.05097,30.98);(166.05097,30.98);(166.05097,30.98);(166.05097,30.98);(166.05097,30.98);(166.05097,30.98) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,11.52);(41.99854,17.9);(53.03967,4.79);(54.03492,4.25);(64.01927,9.29);(65.00329,5.73);(66.03492,5.54);(67.01894,7.05);(76.01927,3.3);(78.03492,6.69);(80.05057,8.19);(92.05057,3.1);(93.03459,5.54);(93.03459,5.54);(106.02984,6.59);(106.02984,6.59);(106.02984,6.59);(106.02984,6.59);(108.04549,100.0);(108.04549,100.0);(108.04549,100.0);(108.04549,100.0);(108.04549,100.0);(108.04549,100.0);(108.04549,100.0);(108.04549,100.0);(120.04549,3.31);(120.04549,3.31);(134.02475,8.96);(134.02475,8.96);(134.02475,8.96);(134.02475,8.96);(134.02475,8.96);(134.02475,8.96) |
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