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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-05-22 14:17:34 UTC
Update Date2021-09-14 15:43:37 UTC
HMDB IDHMDB0002062
Secondary Accession Numbers
  • HMDB0006346
  • HMDB02062
  • HMDB06346
Metabolite Identification
Common NameNorepinephrine sulfate
DescriptionPlasma norepinephrine sulfate increases after sympathetic nervous system activation by an exhausting incremental exercise test and remain elevated up to 2 h after exercise. (PMID: 8330610 ). Human platelets contribute to the formation of plasma norepinephrine sulfate by norepinephrine uptake, intraplatelet sulfoconjugation and release of norepinephrine sulfate. (PMID: 7968241 ). Higher concentrations of norepinephrine sulfate in portal venous than arterial plasma indicate substantial production of norepinephrine by mesenteric organs. (PMID: 8627312 ). Intravenously infused norepinephrine is sulfoconjugated in humans, indicating that a major part of NE is sulfoconjugated in blood or at sites easily accessible from blood. (PMID: 12020748 ).
Structure
Data?1582752226
Synonyms
ValueSource
Norepinephrine sulfuric acidGenerator
Norepinephrine sulphateGenerator
Norepinephrine sulphuric acidGenerator
Noradrenaline sulfateHMDB, MeSH
Noradrenaline sulfoconjugateHMDB, MeSH
Noradrenaline sulphateHMDB
Norepinephrine-3-O-sulfateHMDB, MeSH
Norepinephrine-3-O-sulphateHMDB
Norepinephrine-O-sulfateHMDB, MeSH
Norepinephrine-O-sulphateHMDB
{4-[(1R)-2-amino-1-hydroxyethyl]-2-hydroxyphenyl}oxidanesulfonateGenerator, HMDB
{4-[(1R)-2-amino-1-hydroxyethyl]-2-hydroxyphenyl}oxidanesulphonateGenerator, HMDB
{4-[(1R)-2-amino-1-hydroxyethyl]-2-hydroxyphenyl}oxidanesulphonic acidGenerator, HMDB
Norepinephrine sulfateMeSH
Chemical FormulaC8H11NO6S
Average Molecular Weight249.241
Monoisotopic Molecular Weight249.030707779
IUPAC Name{4-[(1R)-2-amino-1-hydroxyethyl]-2-hydroxyphenyl}oxidanesulfonic acid
Traditional Namenorepinephrine sulfate
CAS Registry Number77469-51-3
SMILES
NC[C@H](O)C1=CC(O)=C(OS(O)(=O)=O)C=C1
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
InChI KeyCVJMZWLHUCMEKO-ZETCQYMHSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfuric acids and derivatives
Sub ClassArylsulfates
Direct ParentPhenylsulfates
Alternative Parents
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
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility5.97 g/LALOGPS
logP-1.6ALOGPS
logP-0.97ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)-2.2ChemAxon
pKa (Strongest Basic)9.06ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area130.08 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity54.45 m³·mol⁻¹ChemAxon
Polarizability22.16 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+154.64431661259
DarkChem[M-H]-151.00331661259
DeepCCS[M+H]+159.70530932474
DeepCCS[M-H]-157.34730932474
DeepCCS[M-2H]-190.23330932474
DeepCCS[M+Na]+165.79830932474
AllCCS[M+H]+154.232859911
AllCCS[M+H-H2O]+150.532859911
AllCCS[M+NH4]+157.732859911
AllCCS[M+Na]+158.632859911
AllCCS[M-H]-148.332859911
AllCCS[M+Na-2H]-148.732859911
AllCCS[M+HCOO]-149.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Norepinephrine sulfateNC[C@H](O)C1=CC(O)=C(OS(O)(=O)=O)C=C13935.9Standard polar33892256
Norepinephrine sulfateNC[C@H](O)C1=CC(O)=C(OS(O)(=O)=O)C=C12316.8Standard non polar33892256
Norepinephrine sulfateNC[C@H](O)C1=CC(O)=C(OS(O)(=O)=O)C=C12298.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Norepinephrine sulfate,1TMS,isomer #1C[Si](C)(C)O[C@@H](CN)C1=CC=C(OS(=O)(=O)O)C(O)=C12254.9Semi standard non polar33892256
Norepinephrine sulfate,1TMS,isomer #2C[Si](C)(C)OC1=CC([C@@H](O)CN)=CC=C1OS(=O)(=O)O2303.1Semi standard non polar33892256
Norepinephrine sulfate,1TMS,isomer #3C[Si](C)(C)OS(=O)(=O)OC1=CC=C([C@@H](O)CN)C=C1O2318.4Semi standard non polar33892256
Norepinephrine sulfate,1TMS,isomer #4C[Si](C)(C)NC[C@H](O)C1=CC=C(OS(=O)(=O)O)C(O)=C12379.6Semi standard non polar33892256
Norepinephrine sulfate,2TMS,isomer #1C[Si](C)(C)OC1=CC([C@H](CN)O[Si](C)(C)C)=CC=C1OS(=O)(=O)O2258.6Semi standard non polar33892256
Norepinephrine sulfate,2TMS,isomer #2C[Si](C)(C)O[C@@H](CN)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C12250.0Semi standard non polar33892256
Norepinephrine sulfate,2TMS,isomer #3C[Si](C)(C)NC[C@H](O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O)C(O)=C12285.1Semi standard non polar33892256
Norepinephrine sulfate,2TMS,isomer #4C[Si](C)(C)OC1=CC([C@@H](O)CN)=CC=C1OS(=O)(=O)O[Si](C)(C)C2311.2Semi standard non polar33892256
Norepinephrine sulfate,2TMS,isomer #5C[Si](C)(C)NC[C@H](O)C1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C12350.5Semi standard non polar33892256
Norepinephrine sulfate,2TMS,isomer #6C[Si](C)(C)NC[C@H](O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C12369.1Semi standard non polar33892256
Norepinephrine sulfate,2TMS,isomer #7C[Si](C)(C)N(C[C@H](O)C1=CC=C(OS(=O)(=O)O)C(O)=C1)[Si](C)(C)C2532.1Semi standard non polar33892256
Norepinephrine sulfate,3TMS,isomer #1C[Si](C)(C)OC1=CC([C@H](CN)O[Si](C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C2272.4Semi standard non polar33892256
Norepinephrine sulfate,3TMS,isomer #1C[Si](C)(C)OC1=CC([C@H](CN)O[Si](C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C2470.9Standard non polar33892256
Norepinephrine sulfate,3TMS,isomer #1C[Si](C)(C)OC1=CC([C@H](CN)O[Si](C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C3146.3Standard polar33892256
Norepinephrine sulfate,3TMS,isomer #2C[Si](C)(C)NC[C@H](O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C12296.3Semi standard non polar33892256
Norepinephrine sulfate,3TMS,isomer #2C[Si](C)(C)NC[C@H](O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C12554.4Standard non polar33892256
Norepinephrine sulfate,3TMS,isomer #2C[Si](C)(C)NC[C@H](O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C12983.3Standard polar33892256
Norepinephrine sulfate,3TMS,isomer #3C[Si](C)(C)NC[C@H](O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C12293.0Semi standard non polar33892256
Norepinephrine sulfate,3TMS,isomer #3C[Si](C)(C)NC[C@H](O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C12553.6Standard non polar33892256
Norepinephrine sulfate,3TMS,isomer #3C[Si](C)(C)NC[C@H](O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C13028.2Standard polar33892256
Norepinephrine sulfate,3TMS,isomer #4C[Si](C)(C)O[C@@H](CN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O)C(O)=C12480.8Semi standard non polar33892256
Norepinephrine sulfate,3TMS,isomer #4C[Si](C)(C)O[C@@H](CN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O)C(O)=C12666.9Standard non polar33892256
Norepinephrine sulfate,3TMS,isomer #4C[Si](C)(C)O[C@@H](CN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O)C(O)=C13134.1Standard polar33892256
Norepinephrine sulfate,3TMS,isomer #5C[Si](C)(C)NC[C@H](O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C12351.3Semi standard non polar33892256
Norepinephrine sulfate,3TMS,isomer #5C[Si](C)(C)NC[C@H](O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C12539.3Standard non polar33892256
Norepinephrine sulfate,3TMS,isomer #5C[Si](C)(C)NC[C@H](O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C13131.0Standard polar33892256
Norepinephrine sulfate,3TMS,isomer #6C[Si](C)(C)OC1=CC([C@@H](O)CN([Si](C)(C)C)[Si](C)(C)C)=CC=C1OS(=O)(=O)O2509.4Semi standard non polar33892256
Norepinephrine sulfate,3TMS,isomer #6C[Si](C)(C)OC1=CC([C@@H](O)CN([Si](C)(C)C)[Si](C)(C)C)=CC=C1OS(=O)(=O)O2690.2Standard non polar33892256
Norepinephrine sulfate,3TMS,isomer #6C[Si](C)(C)OC1=CC([C@@H](O)CN([Si](C)(C)C)[Si](C)(C)C)=CC=C1OS(=O)(=O)O3229.3Standard polar33892256
Norepinephrine sulfate,3TMS,isomer #7C[Si](C)(C)OS(=O)(=O)OC1=CC=C([C@@H](O)CN([Si](C)(C)C)[Si](C)(C)C)C=C1O2498.4Semi standard non polar33892256
Norepinephrine sulfate,3TMS,isomer #7C[Si](C)(C)OS(=O)(=O)OC1=CC=C([C@@H](O)CN([Si](C)(C)C)[Si](C)(C)C)C=C1O2711.1Standard non polar33892256
Norepinephrine sulfate,3TMS,isomer #7C[Si](C)(C)OS(=O)(=O)OC1=CC=C([C@@H](O)CN([Si](C)(C)C)[Si](C)(C)C)C=C1O3235.6Standard polar33892256
Norepinephrine sulfate,4TMS,isomer #1C[Si](C)(C)NC[C@H](O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C12333.5Semi standard non polar33892256
Norepinephrine sulfate,4TMS,isomer #1C[Si](C)(C)NC[C@H](O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C12622.5Standard non polar33892256
Norepinephrine sulfate,4TMS,isomer #1C[Si](C)(C)NC[C@H](O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C12817.4Standard polar33892256
Norepinephrine sulfate,4TMS,isomer #2C[Si](C)(C)OC1=CC([C@H](CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)=CC=C1OS(=O)(=O)O2493.0Semi standard non polar33892256
Norepinephrine sulfate,4TMS,isomer #2C[Si](C)(C)OC1=CC([C@H](CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)=CC=C1OS(=O)(=O)O2717.5Standard non polar33892256
Norepinephrine sulfate,4TMS,isomer #2C[Si](C)(C)OC1=CC([C@H](CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)=CC=C1OS(=O)(=O)O2844.5Standard polar33892256
Norepinephrine sulfate,4TMS,isomer #3C[Si](C)(C)O[C@@H](CN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C12480.7Semi standard non polar33892256
Norepinephrine sulfate,4TMS,isomer #3C[Si](C)(C)O[C@@H](CN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C12761.6Standard non polar33892256
Norepinephrine sulfate,4TMS,isomer #3C[Si](C)(C)O[C@@H](CN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C12933.6Standard polar33892256
Norepinephrine sulfate,4TMS,isomer #4C[Si](C)(C)OC1=CC([C@@H](O)CN([Si](C)(C)C)[Si](C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C2501.3Semi standard non polar33892256
Norepinephrine sulfate,4TMS,isomer #4C[Si](C)(C)OC1=CC([C@@H](O)CN([Si](C)(C)C)[Si](C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C2765.9Standard non polar33892256
Norepinephrine sulfate,4TMS,isomer #4C[Si](C)(C)OC1=CC([C@@H](O)CN([Si](C)(C)C)[Si](C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C3026.0Standard polar33892256
Norepinephrine sulfate,5TMS,isomer #1C[Si](C)(C)OC1=CC([C@H](CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C2537.5Semi standard non polar33892256
Norepinephrine sulfate,5TMS,isomer #1C[Si](C)(C)OC1=CC([C@H](CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C2801.0Standard non polar33892256
Norepinephrine sulfate,5TMS,isomer #1C[Si](C)(C)OC1=CC([C@H](CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C2754.9Standard polar33892256
Norepinephrine sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H](CN)C1=CC=C(OS(=O)(=O)O)C(O)=C12506.4Semi standard non polar33892256
Norepinephrine sulfate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC([C@@H](O)CN)=CC=C1OS(=O)(=O)O2569.0Semi standard non polar33892256
Norepinephrine sulfate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C([C@@H](O)CN)C=C1O2542.6Semi standard non polar33892256
Norepinephrine sulfate,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC[C@H](O)C1=CC=C(OS(=O)(=O)O)C(O)=C12633.9Semi standard non polar33892256
Norepinephrine sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC([C@H](CN)O[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O2757.1Semi standard non polar33892256
Norepinephrine sulfate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H](CN)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C12736.0Semi standard non polar33892256
Norepinephrine sulfate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC[C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O)C(O)=C12803.6Semi standard non polar33892256
Norepinephrine sulfate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC([C@@H](O)CN)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2782.1Semi standard non polar33892256
Norepinephrine sulfate,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC[C@H](O)C1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)=C12858.1Semi standard non polar33892256
Norepinephrine sulfate,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC[C@H](O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C12881.6Semi standard non polar33892256
Norepinephrine sulfate,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N(C[C@H](O)C1=CC=C(OS(=O)(=O)O)C(O)=C1)[Si](C)(C)C(C)(C)C3008.7Semi standard non polar33892256
Norepinephrine sulfate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC([C@H](CN)O[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2969.1Semi standard non polar33892256
Norepinephrine sulfate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC([C@H](CN)O[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C3238.5Standard non polar33892256
Norepinephrine sulfate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC([C@H](CN)O[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C3277.8Standard polar33892256
Norepinephrine sulfate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC[C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)=C13018.8Semi standard non polar33892256
Norepinephrine sulfate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC[C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)=C13305.1Standard non polar33892256
Norepinephrine sulfate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC[C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)=C13192.7Standard polar33892256
Norepinephrine sulfate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC[C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C13005.3Semi standard non polar33892256
Norepinephrine sulfate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC[C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C13339.1Standard non polar33892256
Norepinephrine sulfate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC[C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C13203.5Standard polar33892256
Norepinephrine sulfate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@@H](CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O)C(O)=C13230.8Semi standard non polar33892256
Norepinephrine sulfate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@@H](CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O)C(O)=C13400.8Standard non polar33892256
Norepinephrine sulfate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@@H](CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O)C(O)=C13261.4Standard polar33892256
Norepinephrine sulfate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC[C@H](O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C13085.0Semi standard non polar33892256
Norepinephrine sulfate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC[C@H](O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C13324.1Standard non polar33892256
Norepinephrine sulfate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC[C@H](O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C13301.4Standard polar33892256
Norepinephrine sulfate,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC([C@@H](O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O3233.1Semi standard non polar33892256
Norepinephrine sulfate,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC([C@@H](O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O3398.1Standard non polar33892256
Norepinephrine sulfate,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC([C@@H](O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O3357.9Standard polar33892256
Norepinephrine sulfate,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C([C@@H](O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O3227.4Semi standard non polar33892256
Norepinephrine sulfate,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C([C@@H](O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O3436.4Standard non polar33892256
Norepinephrine sulfate,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C([C@@H](O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O3343.9Standard polar33892256
Norepinephrine sulfate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC[C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C13210.8Semi standard non polar33892256
Norepinephrine sulfate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC[C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C13615.2Standard non polar33892256
Norepinephrine sulfate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC[C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C13110.1Standard polar33892256
Norepinephrine sulfate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC([C@H](CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O3443.2Semi standard non polar33892256
Norepinephrine sulfate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC([C@H](CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O3663.5Standard non polar33892256
Norepinephrine sulfate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC([C@H](CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O3118.1Standard polar33892256
Norepinephrine sulfate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H](CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C13389.4Semi standard non polar33892256
Norepinephrine sulfate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H](CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C13748.2Standard non polar33892256
Norepinephrine sulfate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H](CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C13150.4Standard polar33892256
Norepinephrine sulfate,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC([C@@H](O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C3434.9Semi standard non polar33892256
Norepinephrine sulfate,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC([C@@H](O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C3721.2Standard non polar33892256
Norepinephrine sulfate,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC([C@@H](O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C3253.9Standard polar33892256
Norepinephrine sulfate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC([C@H](CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C3612.3Semi standard non polar33892256
Norepinephrine sulfate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC([C@H](CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C3976.1Standard non polar33892256
Norepinephrine sulfate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC([C@H](CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C3114.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Norepinephrine sulfate GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9530000000-f4795a8a0f21a08472442017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Norepinephrine sulfate GC-MS (2 TMS) - 70eV, Positivesplash10-001i-9016000000-43049408b1a7a621f0982017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Norepinephrine sulfate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Norepinephrine sulfate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norepinephrine sulfate 10V, Positive-QTOFsplash10-0f89-0090000000-3dfff7396321885527fd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norepinephrine sulfate 20V, Positive-QTOFsplash10-0fsi-0590000000-ec3d27db504e2036c3282016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norepinephrine sulfate 40V, Positive-QTOFsplash10-0uyl-9520000000-25c350f79d03bd6210012016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norepinephrine sulfate 10V, Negative-QTOFsplash10-0002-0090000000-2f6cea252e3184e2fe5b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norepinephrine sulfate 20V, Negative-QTOFsplash10-0uy0-0950000000-404ed82a7832d1209f122016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norepinephrine sulfate 40V, Negative-QTOFsplash10-0pc0-4900000000-f3e3be71752303c665282016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norepinephrine sulfate 10V, Negative-QTOFsplash10-000t-0090000000-ca074897acf6a486f2792021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norepinephrine sulfate 20V, Negative-QTOFsplash10-01qa-1090000000-bc084a134e58280f80162021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norepinephrine sulfate 40V, Negative-QTOFsplash10-0002-9000000000-676ce44d10b11ef9a8c92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norepinephrine sulfate 10V, Positive-QTOFsplash10-0ue9-0890000000-bc91a6eb85b55b79964f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norepinephrine sulfate 20V, Positive-QTOFsplash10-0udi-0940000000-98aa87febed0d1b761fa2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norepinephrine sulfate 40V, Positive-QTOFsplash10-0089-1900000000-4371196f2fe6191281112021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.007 +/- 0.001 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified0.009 +/- 0.0008 uMAdult (>18 years old)BothNormal details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022825
KNApSAcK IDNot Available
Chemspider ID110309
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound123747
PDB IDNot Available
ChEBI ID90022
Food Biomarker OntologyNot Available
VMH IDNRPPHRSF
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
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. [PubMed:12649306 ]
  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. [PubMed:8330610 ]
  3. 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. [PubMed:8627312 ]
  4. Mielke K, Strobel G: The potential of intact human platelets for sulfoconjugation of norepinephrine in vitro. Life Sci. 1994;55(21):1657-63. [PubMed:7968241 ]
  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. [PubMed:12020748 ]
  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. [PubMed:29457794 ]