Record Information |
---|
Version | 1.0 |
---|
Creation date | 2011-09-21 00:11:13 UTC |
---|
Update date | 2015-10-09 22:29:50 UTC |
---|
Primary ID | FDB022265 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | Normetanephrine |
---|
Description | Normetanephrine, also known as N111 or normetadrenaline, belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Normetanephrine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make normetanephrine a potential biomarker for the consumption of these foods. Normetanephrine, with regard to humans, has been found to be associated with several diseases such as essential hypertension, crohn's disease, pheochromocytoma, and ulcerative colitis; normetanephrine has also been linked to the inborn metabolic disorder aromatic l-amino acid decarboxylase deficiency. Based on a literature review a significant number of articles have been published on Normetanephrine. |
---|
CAS Number | 97-31-4 |
---|
Structure | |
---|
Synonyms | Synonym | Source |
---|
(+/-)-normetanephrine | HMDB | (+/-)-alpha-(aminomethyl)-4-hydroxy-3-methoxy-benzenemethanol | HMDB | 3-Methoxy-noradrenaline | HMDB | 3-O-Methyl-noradrenaline | HMDB | 4-(2-Amino-1-hydroxyethyl)-2-methoxyphenol | HMDB | alpha-(Aminomethyl)-4-hydroxy-3-methoxy-benzenemethanol | HMDB | DL-N-Normetanephrine | HMDB | DL-Normetanephrine | HMDB | L-Normetanephrine | HMDB | m-O-Methylnorepinephrine | HMDB | N111 | HMDB | Normetadrenaline | HMDB | O-Methylnoradrenaline | HMDB | 3 Methoxynoradrenaline | HMDB | 3-Methoxynoradrenaline | HMDB | (+/-)-alpha-(aminomethyl)-4-hydroxy-3-methoxy-Benzenemethanol | hmdb | (+/-)-Normetanephrine | hmdb | 3-methoxy-Noradrenaline | hmdb | 3-O-methyl-Noradrenaline | hmdb | alpha-(aminomethyl)-4-hydroxy-3-methoxy-Benzenemethanol | hmdb | dl-N-Normetanephrine | hmdb | dl-Normetanephrine | hmdb |
|
---|
Predicted Properties | |
---|
Chemical Formula | C9H13NO3 |
---|
IUPAC name | 4-(2-amino-1-hydroxyethyl)-2-methoxyphenol |
---|
InChI Identifier | InChI=1S/C9H13NO3/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,11-12H,5,10H2,1H3 |
---|
InChI Key | YNYAYWLBAHXHLL-UHFFFAOYSA-N |
---|
Isomeric SMILES | COC1=CC(=CC=C1O)C(O)CN |
---|
Average Molecular Weight | 183.2044 |
---|
Monoisotopic Molecular Weight | 183.089543287 |
---|
Classification |
---|
Description | Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Phenols |
---|
Sub Class | Methoxyphenols |
---|
Direct Parent | Methoxyphenols |
---|
Alternative Parents | |
---|
Substituents | - Methoxyphenol
- Phenoxy compound
- Anisole
- Phenol ether
- Methoxybenzene
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Aralkylamine
- Monocyclic benzene moiety
- Secondary alcohol
- 1,2-aminoalcohol
- Ether
- Primary amine
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Primary aliphatic amine
- Organopnictogen compound
- Organic oxygen compound
- Amine
- Organic nitrogen compound
- Alcohol
- Aromatic alcohol
- Aromatic homomonocyclic compound
|
---|
Molecular Framework | Aromatic homomonocyclic compounds |
---|
External Descriptors | |
---|
Ontology |
---|
|
Physiological effect | Health effect: |
---|
Disposition | Source: Biological location: |
---|
Physico-Chemical Properties |
---|
Physico-Chemical Properties - Experimental | Property | Value | Reference |
---|
Physical state | Solid | |
---|
Physical Description | Not Available | |
---|
Mass Composition | Not Available | |
---|
Melting Point | Not Available | |
---|
Boiling Point | Not Available | |
---|
Experimental Water Solubility | Not Available | |
---|
Experimental logP | Not Available | |
---|
Experimental pKa | Not Available | |
---|
Isoelectric point | Not Available | |
---|
Charge | Not Available | |
---|
Optical Rotation | Not Available | |
---|
Spectroscopic UV Data | Not Available | |
---|
Density | Not Available | |
---|
Refractive Index | Not Available | |
---|
|
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Type | Description | Splash Key | View |
---|
GC-MS | Normetanephrine, 4 TMS, GC-MS Spectrum | splash10-00di-2920000000-906a2c3ec3c929834c7b | Spectrum | GC-MS | Normetanephrine, non-derivatized, GC-MS Spectrum | splash10-00di-2920000000-906a2c3ec3c929834c7b | Spectrum | Predicted GC-MS | Normetanephrine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-001i-9600000000-df1660d54bc99d55b9bb | Spectrum | Predicted GC-MS | Normetanephrine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-1900000000-f8b939907bf23331b83f | Spectrum | Predicted GC-MS | Normetanephrine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Normetanephrine, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Normetanephrine, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Normetanephrine, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Normetanephrine, TMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Normetanephrine, TMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Normetanephrine, TMS_2_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Normetanephrine, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Normetanephrine, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Normetanephrine, TBDMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Normetanephrine, TBDMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Normetanephrine, TBDMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Normetanephrine, TBDMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Normetanephrine, TBDMS_2_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
|
---|
MS/MS | Type | Description | Splash Key | View |
---|
MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated) | splash10-014i-0900000000-cb28fbf84eae6ad4628e | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) | splash10-05e9-4900000000-65aa73bd819270237f34 | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated) | splash10-004i-9200000000-de463de74a0d6a9bfdb1 | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 40V, Positive | splash10-004i-9200000000-efafce5afe4a7c15067b | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 20V, Positive | splash10-05ai-1900000000-93cae41cf9bbc8fb06fa | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0900000000-4f226dd2298708c36b4d | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 35V, Positive | splash10-0h3s-5900000000-7420f0a05449387c69eb | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0900000000-fa66b6a75bb70a6e11cb | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 20V, Positive | splash10-05ai-1900000000-7eaa1d030beaeae5118f | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 35V, Negative | splash10-0002-0900000000-c2a7cb2d1889ec69b26a | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 40V, Positive | splash10-004i-9300000000-98a0488cc1211d99fa57 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0900000000-9997c3e9112e4558aa63 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 20V, Negative | splash10-006t-0900000000-bd5a22c7a438d15be4bc | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 40V, Negative | splash10-00dl-7900000000-863bf83793f05b65058a | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 35V, Negative | splash10-0002-0900000000-2a2538378e0bbcaed15f | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 35V, Negative | splash10-0002-0900000000-4414d75b49a2cc82bdb6 | 2021-09-20 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0159-0900000000-b19888f59670d542cc35 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014j-0900000000-26872ea42b5102a407ff | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fdt-4900000000-2416e3adcd40b107923d | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0900000000-f95a5de2b99b6807a9ae | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0gx0-0900000000-e2ba422610b39356fe57 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ab9-3900000000-f9f0aaa8b3c0fcfee29a | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0900000000-ec4dd90d9b4a388fca9c | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-2900000000-f0ee1c53996f65eaa5cc | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0zgi-9300000000-91b1e27073d44d8f5025 | 2021-09-22 | View Spectrum |
|
---|
NMR | Type | Description | | View |
---|
1D NMR | 13C NMR Spectrum (1D, 125 MHz, H2O, experimental) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, H2O, experimental) | | Spectrum | 2D NMR | [1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental) | | Spectrum |
|
---|
External Links |
---|
ChemSpider ID | 1200 |
---|
ChEMBL ID | CHEMBL774 |
---|
KEGG Compound ID | C05589 |
---|
Pubchem Compound ID | 1237 |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | Not Available |
---|
HMDB ID | HMDB00819 |
---|
CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
---|
EAFUS ID | Not Available |
---|
Dr. Duke ID | Not Available |
---|
BIGG ID | 46080 |
---|
KNApSAcK ID | Not Available |
---|
HET ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
Flavornet ID | Not Available |
---|
GoodScent ID | Not Available |
---|
SuperScent ID | Not Available |
---|
Wikipedia ID | Normetanephrine |
---|
Phenol-Explorer Metabolite ID | Not Available |
---|
Duplicate IDS | Not Available |
---|
Old DFC IDS | Not Available |
---|
Associated Foods |
---|
Food | Content Range | Average | Reference |
---|
Food | | | Reference |
---|
|
Biological Effects and Interactions |
---|
Health Effects / Bioactivities | Not Available |
---|
Enzymes | Not Available |
---|
Pathways | |
---|
Metabolism | Not Available |
---|
Biosynthesis | Not Available |
---|
Organoleptic Properties |
---|
Flavours | Not Available |
---|
Files |
---|
MSDS | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
General Reference | Not Available |
---|
Content Reference | |
---|