Record Information |
---|
Version | 1.0 |
---|
Creation date | 2010-04-08 22:12:40 UTC |
---|
Update date | 2019-11-26 03:13:49 UTC |
---|
Primary ID | FDB016812 |
---|
Secondary Accession Numbers | |
---|
Chemical Information |
---|
FooDB Name | xi-Norepinephrine |
---|
Description | xi-Norepinephrine, also known as noradrenalina, belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. xi-Norepinephrine is a very strong basic compound (based on its pKa). xi-Norepinephrine has been detected, but not quantified in, several different foods, such as alcoholic beverages, citrus, fruits, green vegetables, and potato. This could make XI-norepinephrine a potential biomarker for the consumption of these foods. |
---|
CAS Number | Not Available |
---|
Structure | |
---|
Synonyms | Synonym | Source |
---|
Noradrenalina | ChEBI | Norepinephrine | ChEBI | Bitartrate, norepinephrine | MeSH | Levarterenol | MeSH | Noradrenaline bitartrate | MeSH | Norepinephrin D-tartrate (1:1) | MeSH | Norepinephrine L-tartrate (1:1), monohydrate, (+)-isomer | MeSH | Norepinephrine, (+,-)-isomer | MeSH | Hydrochloride, norepinephrine | MeSH | Levonorepinephrine | MeSH | Levophed | MeSH | Levophed bitartrate | MeSH | Noradrenaline | MeSH | Noradrénaline tartrate renaudin | MeSH | Norepinephrine D-tartrate (1:1) | MeSH | Norepinephrine L-tartrate (1:1), monohydrate | MeSH | Norepinephrine L-tartrate, (+)-isomer | MeSH | Tartrate renaudin, noradrénaline | MeSH | Abbott brand OF levophed bitartrate | MeSH | Arterenol | MeSH | Aventis brand OF norepinephrine hydrochloride | MeSH | Bitartrate, levophed | MeSH | Norepinephrine bitartrate | MeSH | Norepinephrine hydrochloride | MeSH | Norepinephrine L-tartrate (1:1), (+,-)-isomer | MeSH | Renaudin, noradrénaline tartrate | MeSH | Bitartrate, noradrenaline | MeSH | Levonor | MeSH | Norepinephrine hydrochloride, (+)-isomer | MeSH | Norepinephrine hydrochloride, (+,-)-isomer | MeSH | Norepinephrine L-tartrate (1:1) | MeSH | Norepinephrine L-tartrate (1:2) | MeSH | Norepinephrine, (+)-isomer | MeSH | Renaudin brand OF norepinephrine bitartrate | MeSH |
|
---|
Predicted Properties | |
---|
Chemical Formula | C8H11NO3 |
---|
IUPAC name | 4-(2-amino-1-hydroxyethyl)benzene-1,2-diol |
---|
InChI Identifier | InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2 |
---|
InChI Key | SFLSHLFXELFNJZ-UHFFFAOYSA-N |
---|
Isomeric SMILES | NCC(O)C1=CC(O)=C(O)C=C1 |
---|
Average Molecular Weight | 169.1778 |
---|
Monoisotopic Molecular Weight | 169.073893223 |
---|
Classification |
---|
Description | Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Phenols |
---|
Sub Class | Benzenediols |
---|
Direct Parent | Catechols |
---|
Alternative Parents | |
---|
Substituents | - Catechol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Aralkylamine
- Monocyclic benzene moiety
- 1,2-aminoalcohol
- Secondary alcohol
- Organic nitrogen compound
- Aromatic alcohol
- Hydrocarbon derivative
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Primary aliphatic amine
- Organopnictogen compound
- Organic oxygen compound
- Amine
- Alcohol
- Aromatic homomonocyclic compound
|
---|
Molecular Framework | Aromatic homomonocyclic compounds |
---|
External Descriptors | |
---|
Ontology |
---|
|
Disposition | Route of exposure: Source: Biological location: |
---|
Role | Biological role: |
---|
Physico-Chemical Properties - Experimental |
---|
Physico-Chemical Properties - Experimental | Property | Value | Reference |
---|
Physical state | Not Available | |
---|
Physical Description | Not Available | |
---|
Mass Composition | C 56.80%; H 6.55%; N 8.28%; O 28.37% | DFC |
---|
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 | (R)-Norepinephrine, non-derivatized, GC-MS Spectrum | splash10-00di-1900000000-7c276dc87ffc587a13a2 | Spectrum | GC-MS | (R)-Norepinephrine, non-derivatized, GC-MS Spectrum | splash10-00di-1900000000-7c276dc87ffc587a13a2 | Spectrum | Predicted GC-MS | (R)-Norepinephrine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-001i-9700000000-f689a79fc40dd7d610c9 | Spectrum | Predicted GC-MS | (R)-Norepinephrine, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0089-8079000000-9a53f611d3693ebb51c1 | Spectrum |
|
---|
MS/MS | Type | Description | Splash Key | View |
---|
Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0uk9-0900000000-3d6d08077184bc7a41e2 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0f79-0900000000-470ddb022c86b9ee2fdc | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0zgr-7900000000-c1bd5e2d31685ca3b0c1 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900000000-9eabcf1f0c800fc62a37 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0gi9-0900000000-2ff1cb280b5fe5254689 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-4900000000-c16efed37585b9aac58a | 2016-08-03 | View Spectrum |
|
---|
NMR | Not Available |
---|
External Links |
---|
ChemSpider ID | 926 |
---|
ChEMBL ID | Not Available |
---|
KEGG Compound ID | Not Available |
---|
Pubchem Compound ID | 951 |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | Not Available |
---|
HMDB ID | HMDB37685 |
---|
CRC / DFC (Dictionary of Food Compounds) ID | BLS56-O:KTJ86-D |
---|
EAFUS ID | Not Available |
---|
Dr. Duke ID | Not Available |
---|
BIGG ID | Not Available |
---|
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 | Not Available |
---|
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 | Not Available |
---|
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 | |
---|