Showing Compound Norepinephrine sulfate (FDB022825)

Record Information

Version

1.0

Creation date

2011-09-21 00:20:12 UTC

Update date

2015-07-21 06:57:23 UTC

Primary ID

FDB022825

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Norepinephrine sulfate

Description

Plasma 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) [HMDB]

CAS Number

77469-51-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
Noradrenaline sulfate	HMDB, MeSH
Noradrenaline sulfoconjugate	HMDB, MeSH
Noradrenaline sulphate	HMDB
Norepinephrine sulfate	MeSH
Norepinephrine sulfuric acid	Generator
Norepinephrine sulphate	Generator
Norepinephrine sulphuric acid	Generator
Norepinephrine-3-O-sulfate	HMDB, MeSH
Norepinephrine-3-O-sulphate	HMDB
Norepinephrine-O-sulfate	HMDB, MeSH

Showing 1 to 10 of 15 entries

Predicted Properties

Property	Value	Source
Water Solubility	5.97 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-0.97	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	9.06	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	130.08 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	54.45 m³·mol⁻¹	ChemAxon
Polarizability	22.16 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C8H11NO6S

IUPAC name

{4-[(1R)-2-amino-1-hydroxyethyl]-2-hydroxyphenyl}oxidanesulfonic acid

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 Key

CVJMZWLHUCMEKO-ZETCQYMHSA-N

Isomeric SMILES

NC[C@H](O)C1=CC(O)=C(OS(O)(=O)=O)C=C1

Average Molecular Weight

249.241

Monoisotopic Molecular Weight

249.030707779

Classification

Description

Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Arylsulfates

Direct Parent

Phenylsulfates

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 Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Source:

Endogenous

Biological location:

Organ and components:

Subcellular:

Cytoplasm

Biofluid and excreta:

Role

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Norepinephrine sulfate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001i-9530000000-f4795a8a0f21a0847244	Spectrum
Predicted GC-MS	Norepinephrine sulfate, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001i-9016000000-43049408b1a7a621f098	Spectrum
Predicted GC-MS	Norepinephrine sulfate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Norepinephrine sulfate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f89-0090000000-3dfff7396321885527fd	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fsi-0590000000-ec3d27db504e2036c328	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uyl-9520000000-25c350f79d03bd621001	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-2f6cea252e3184e2fe5b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uy0-0950000000-404ed82a7832d1209f12	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pc0-4900000000-f3e3be71752303c66528	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000t-0090000000-ca074897acf6a486f279	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01qa-1090000000-bc084a134e58280f8016	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-676ce44d10b11ef9a8c9	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ue9-0890000000-bc91a6eb85b55b79964f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0940000000-98aa87febed0d1b761fa	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0089-1900000000-4371196f2fe619128111	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

110309

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

123747

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB02062

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

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

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Food	Content Range	Average	Reference

Anatidae	Expected but not quantified	Not Available	HMDB
Beefalo	Expected but not quantified	Not Available	HMDB
Bison	Expected but not quantified	Not Available	HMDB
Buffalo	Expected but not quantified	Not Available	HMDB
Cattle (Beef, Veal)	Expected but not quantified	Not Available	HMDB
Chicken	Expected but not quantified	Not Available	HMDB
Columbidae (Dove, Pigeon)	Expected but not quantified	Not Available	HMDB
Deer	Expected but not quantified	Not Available	HMDB
Domestic goat	Expected but not quantified	Not Available	HMDB
Domestic pig	Expected but not quantified	Not Available	HMDB