| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-25 18:38:20 UTC |
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| Update Date | 2016-11-09 01:17:31 UTC |
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| Accession Number | CHEM022519 |
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| Identification |
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| Common Name | Norepinephrine sulfate |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | - FooDB Chemicals
- HMDB Contaminants - Urine
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| Norepinephrine sulfuric acid | Generator | | Norepinephrine sulphate | Generator | | Norepinephrine sulphuric acid | Generator | | Noradrenaline sulfate | HMDB, MeSH | | Noradrenaline sulfoconjugate | HMDB, MeSH | | Noradrenaline sulphate | HMDB | | Norepinephrine-3-O-sulfate | HMDB, MeSH | | Norepinephrine-3-O-sulphate | HMDB | | Norepinephrine-O-sulfate | HMDB, MeSH | | Norepinephrine-O-sulphate | HMDB | | {4-[(1R)-2-amino-1-hydroxyethyl]-2-hydroxyphenyl}oxidanesulfonate | Generator, HMDB | | {4-[(1R)-2-amino-1-hydroxyethyl]-2-hydroxyphenyl}oxidanesulphonate | Generator, HMDB | | {4-[(1R)-2-amino-1-hydroxyethyl]-2-hydroxyphenyl}oxidanesulphonic acid | Generator, HMDB | | Norepinephrine sulfate | MeSH |
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| Chemical Formula | C8H11NO6S |
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| Average Molecular Mass | 249.241 g/mol |
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| Monoisotopic Mass | 249.031 g/mol |
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| CAS Registry Number | 77469-51-3 |
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| IUPAC Name | {4-[(1R)-2-amino-1-hydroxyethyl]-2-hydroxyphenyl}oxidanesulfonic acid |
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| Traditional Name | norepinephrine sulfate |
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| SMILES | NC[C@H](O)C1=CC(O)=C(OS(O)(=O)=O)C=C1 |
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| InChI Identifier | InChI=1S/C8H11NO6S/c9-4-7(11)5-1-2-8(6(10)3-5)15-16(12,13)14/h1-3,7,10-11H,4,9H2,(H,12,13,14)/t7-/m0/s1 |
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| InChI Key | CVJMZWLHUCMEKO-ZETCQYMHSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Organic sulfuric acids and derivatives |
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| Sub Class | Arylsulfates |
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| Direct Parent | Phenylsulfates |
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| Alternative Parents | |
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| Substituents | - Phenylsulfate
- Phenoxy compound
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Aralkylamine
- Monocyclic benzene moiety
- Benzenoid
- Sulfuric acid ester
- Sulfuric acid monoester
- Sulfate-ester
- 1,2-aminoalcohol
- Secondary alcohol
- Organic nitrogen compound
- Aromatic alcohol
- Hydrocarbon derivative
- Primary amine
- Organic oxide
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Primary aliphatic amine
- Organic oxygen compound
- Amine
- Alcohol
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-001i-9530000000-f4795a8a0f21a0847244 | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive | splash10-001i-9016000000-43049408b1a7a621f098 | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0f89-0090000000-3dfff7396321885527fd | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fsi-0590000000-ec3d27db504e2036c328 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uyl-9520000000-25c350f79d03bd621001 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0090000000-2f6cea252e3184e2fe5b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0uy0-0950000000-404ed82a7832d1209f12 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0pc0-4900000000-f3e3be71752303c66528 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000t-0090000000-ca074897acf6a486f279 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01qa-1090000000-bc084a134e58280f8016 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-9000000000-676ce44d10b11ef9a8c9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0ue9-0890000000-bc91a6eb85b55b79964f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0940000000-98aa87febed0d1b761fa | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0089-1900000000-4371196f2fe619128111 | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB0002062 |
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| FooDB ID | FDB022825 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | 110309 |
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| ChEBI ID | 90022 |
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| PubChem Compound ID | 123747 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | | 1. Goldstein DS, Eisenhofer G, Kopin IJ: Sources and significance of plasma levels of catechols and their metabolites in humans. J Pharmacol Exp Ther. 2003 Jun;305(3):800-11. Epub 2003 Mar 20. | | 2. Strobel G, Hack V, Kinscherf R, Weicker H: Sustained noradrenaline sulphate response in long-distance runners and untrained subjects up to 2 h after exhausting exercise. Eur J Appl Physiol Occup Physiol. 1993;66(5):421-6. | | 3. Mielke K, Strobel G: The potential of intact human platelets for sulfoconjugation of norepinephrine in vitro. Life Sci. 1994;55(21):1657-63. | | 4. Eisenhofer G, Aneman A, Hooper D, Rundqvist B, Friberg P: Mesenteric organ production, hepatic metabolism, and renal elimination of norepinephrine and its metabolites in humans. J Neurochem. 1996 Apr;66(4):1565-73. | | 5. Strobel G, Haussmann R, Bartsch P: Effect of differently induced plasma norepinephrine increments on norepinephrine sulfate formation. Life Sci. 2002 May 24;71(1):55-65. | | 6. Brunk E, Sahoo S, Zielinski DC, Altunkaya A, Drager A, Mih N, Gatto F, Nilsson A, Preciat Gonzalez GA, Aurich MK, Prlic A, Sastry A, Danielsdottir AD, Heinken A, Noronha A, Rose PW, Burley SK, Fleming RMT, Nielsen J, Thiele I, Palsson BO: Recon3D enables a three-dimensional view of gene variation in human metabolism. Nat Biotechnol. 2018 Mar;36(3):272-281. doi: 10.1038/nbt.4072. Epub 2018 Feb 19. |
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