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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-05-22 14:17:34 UTC

Update Date

2021-09-14 15:43:37 UTC

HMDB ID

HMDB0002062

Secondary Accession Numbers

HMDB0006346
HMDB02062
HMDB06346

Metabolite Identification

Common 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 ).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 02231219202D          

 16 16  0  0  1  0            999 V2000
   27.0523   -4.3666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.6233   -8.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3378   -4.7791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9088   -5.6041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7667   -3.9541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6398   -3.6521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4648   -5.0810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0523   -9.3167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3378   -8.0792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.3378   -7.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0523   -8.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6233   -6.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0523   -6.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6233   -6.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3378   -5.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0523   -6.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  9  2  1  6  0  0  0
  3 15  1  0  0  0  0
  4 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002062

> <DATABASE_NAME>
hmdb

> <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_KEY>
CVJMZWLHUCMEKO-ZETCQYMHSA-N

> <FORMULA>
C8H11NO6S

> <MOLECULAR_WEIGHT>
249.241

> <EXACT_MASS>
249.030707779

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
22.158995410002053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
-0.9732837432130822

> <ALOGPS_LOGS>
-1.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.0709687571641

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1979776279511762

> <JCHEM_PKA_STRONGEST_BASIC>
9.05901067600415

> <JCHEM_POLAR_SURFACE_AREA>
130.08

> <JCHEM_REFRACTIVITY>
54.44750000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
norepinephrine sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      50.498  -8.151   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0      47.830 -15.851   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      49.164  -8.921   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      46.496 -10.461   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      51.831  -7.381   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      49.728  -6.817   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      51.268  -9.485   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      50.498 -17.391   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      49.164 -15.081   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      49.164 -13.541   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      50.498 -15.851   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      47.830 -12.771   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      50.498 -12.771   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      47.830 -11.231   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      49.164 -10.461   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      50.498 -11.231   0.000  0.00  0.00           C+0
CONECT    1    3    5    6    7                                             
CONECT    2    9                                                            
CONECT    3    1   15                                                       
CONECT    4   14                                                            
CONECT    5    1                                                            
CONECT    6    1                                                            
CONECT    7    1                                                            
CONECT    8   11                                                            
CONECT    9    2   10   11                                                  
CONECT   10    9   12   13                                                  
CONECT   11    8    9                                                       
CONECT   12   10   14                                                       
CONECT   13   10   16                                                       
CONECT   14    4   12   15                                                  
CONECT   15    3   14   16                                                  
CONECT   16   13   15                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0002062
HETATM    1  N1  UNL     1      -4.228   0.240   1.359  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.816  -0.129   1.246  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.330   0.450  -0.084  1.00  0.00           C  
HETATM    4  O1  UNL     1      -3.108  -0.119  -1.118  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.913   0.131  -0.308  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.415   0.286  -1.604  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.887   0.008  -1.884  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.707  -0.430  -0.866  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.045  -0.719  -1.136  1.00  0.00           O  
HETATM   10  S1  UNL     1       4.266   0.468  -1.007  1.00  0.00           S  
HETATM   11  O3  UNL     1       3.650   1.823  -0.883  1.00  0.00           O  
HETATM   12  O4  UNL     1       5.112   0.420  -2.237  1.00  0.00           O  
HETATM   13  O5  UNL     1       5.244   0.186   0.331  1.00  0.00           O  
HETATM   14  C7  UNL     1       1.215  -0.582   0.409  1.00  0.00           C  
HETATM   15  O6  UNL     1       2.066  -1.022   1.398  1.00  0.00           O  
HETATM   16  C8  UNL     1      -0.114  -0.303   0.715  1.00  0.00           C  
HETATM   17  H1  UNL     1      -4.258   1.196   1.739  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.781  -0.460   1.861  1.00  0.00           H  
HETATM   19  H3  UNL     1      -2.292   0.347   2.095  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.693  -1.211   1.307  1.00  0.00           H  
HETATM   21  H5  UNL     1      -2.495   1.546  -0.041  1.00  0.00           H  
HETATM   22  H6  UNL     1      -3.182  -1.082  -0.898  1.00  0.00           H  
HETATM   23  H7  UNL     1      -1.078   0.631  -2.384  1.00  0.00           H  
HETATM   24  H8  UNL     1       1.275   0.130  -2.896  1.00  0.00           H  
HETATM   25  H9  UNL     1       4.952  -0.624   0.819  1.00  0.00           H  
HETATM   26  H10 UNL     1       1.737  -1.145   2.345  1.00  0.00           H  
HETATM   27  H11 UNL     1      -0.453  -0.437   1.721  1.00  0.00           H  
CONECT    1    2   17   18
CONECT    2    3   19   20
CONECT    3    4    5   21
CONECT    4   22
CONECT    5    6    6   16
CONECT    6    7   23
CONECT    7    8    8   24
CONECT    8    9   14
CONECT    9   10
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   25
CONECT   14   15   16   16
CONECT   15   26
CONECT   16   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
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

Chemical Formula

C₈H₁₁NO₆S

Average Molecular Weight

249.241

Monoisotopic Molecular Weight

249.030707779

IUPAC Name

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

Traditional Name

norepinephrine sulfate

CAS Registry Number

77469-51-3

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 Key

CVJMZWLHUCMEKO-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.

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

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 8330610)

Organ

Liver (HMDB: HMDB0002062)
Kidney (HMDB: HMDB0002062)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Cellular substructure

Cytoplasm (HMDB: HMDB0002062)

Source

Endogenous

Endogenous (HMDB: HMDB0002062)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Biological role

Drug metabolite (HMDB: HMDB0002062)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	154.644	31661259
DarkChem	[M-H]-	151.003	31661259
DeepCCS	[M+H]+	159.705	30932474
DeepCCS	[M-H]-	157.347	30932474
DeepCCS	[M-2H]-	190.233	30932474
DeepCCS	[M+Na]+	165.798	30932474
AllCCS	[M+H]+	154.2	32859911
AllCCS	[M+H-H2O]+	150.5	32859911
AllCCS	[M+NH4]+	157.7	32859911
AllCCS	[M+Na]+	158.6	32859911
AllCCS	[M-H]-	148.3	32859911
AllCCS	[M+Na-2H]-	148.7	32859911
AllCCS	[M+HCOO]-	149.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Norepinephrine sulfate	NC[C@H](O)C1=CC(O)=C(OS(O)(=O)=O)C=C1	3935.9	Standard polar	33892256
Norepinephrine sulfate	NC[C@H](O)C1=CC(O)=C(OS(O)(=O)=O)C=C1	2316.8	Standard non polar	33892256
Norepinephrine sulfate	NC[C@H](O)C1=CC(O)=C(OS(O)(=O)=O)C=C1	2298.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Norepinephrine sulfate,1TMS,isomer #1	C[Si](C)(C)O[C@@H](CN)C1=CC=C(OS(=O)(=O)O)C(O)=C1	2254.9	Semi standard non polar	33892256
Norepinephrine sulfate,1TMS,isomer #2	C[Si](C)(C)OC1=CC([C@@H](O)CN)=CC=C1OS(=O)(=O)O	2303.1	Semi standard non polar	33892256
Norepinephrine sulfate,1TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)OC1=CC=C([C@@H](O)CN)C=C1O	2318.4	Semi standard non polar	33892256
Norepinephrine sulfate,1TMS,isomer #4	C[Si](C)(C)NC[C@H](O)C1=CC=C(OS(=O)(=O)O)C(O)=C1	2379.6	Semi standard non polar	33892256
Norepinephrine sulfate,2TMS,isomer #1	C[Si](C)(C)OC1=CC([C@H](CN)O[Si](C)(C)C)=CC=C1OS(=O)(=O)O	2258.6	Semi standard non polar	33892256
Norepinephrine sulfate,2TMS,isomer #2	C[Si](C)(C)O[C@@H](CN)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C1	2250.0	Semi standard non polar	33892256
Norepinephrine sulfate,2TMS,isomer #3	C[Si](C)(C)NC[C@H](O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O)C(O)=C1	2285.1	Semi standard non polar	33892256
Norepinephrine sulfate,2TMS,isomer #4	C[Si](C)(C)OC1=CC([C@@H](O)CN)=CC=C1OS(=O)(=O)O[Si](C)(C)C	2311.2	Semi standard non polar	33892256
Norepinephrine sulfate,2TMS,isomer #5	C[Si](C)(C)NC[C@H](O)C1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C1	2350.5	Semi standard non polar	33892256
Norepinephrine sulfate,2TMS,isomer #6	C[Si](C)(C)NC[C@H](O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C1	2369.1	Semi standard non polar	33892256
Norepinephrine sulfate,2TMS,isomer #7	C[Si](C)(C)N(C[C@H](O)C1=CC=C(OS(=O)(=O)O)C(O)=C1)[Si](C)(C)C	2532.1	Semi standard non polar	33892256
Norepinephrine sulfate,3TMS,isomer #1	C[Si](C)(C)OC1=CC([C@H](CN)O[Si](C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C	2272.4	Semi standard non polar	33892256
Norepinephrine sulfate,3TMS,isomer #1	C[Si](C)(C)OC1=CC([C@H](CN)O[Si](C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C	2470.9	Standard non polar	33892256
Norepinephrine sulfate,3TMS,isomer #1	C[Si](C)(C)OC1=CC([C@H](CN)O[Si](C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C	3146.3	Standard polar	33892256
Norepinephrine sulfate,3TMS,isomer #2	C[Si](C)(C)NC[C@H](O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C1	2296.3	Semi standard non polar	33892256
Norepinephrine sulfate,3TMS,isomer #2	C[Si](C)(C)NC[C@H](O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C1	2554.4	Standard non polar	33892256
Norepinephrine sulfate,3TMS,isomer #2	C[Si](C)(C)NC[C@H](O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C1	2983.3	Standard polar	33892256
Norepinephrine sulfate,3TMS,isomer #3	C[Si](C)(C)NC[C@H](O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C1	2293.0	Semi standard non polar	33892256
Norepinephrine sulfate,3TMS,isomer #3	C[Si](C)(C)NC[C@H](O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C1	2553.6	Standard non polar	33892256
Norepinephrine sulfate,3TMS,isomer #3	C[Si](C)(C)NC[C@H](O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C1	3028.2	Standard polar	33892256
Norepinephrine sulfate,3TMS,isomer #4	C[Si](C)(C)O[C@@H](CN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O)C(O)=C1	2480.8	Semi standard non polar	33892256
Norepinephrine sulfate,3TMS,isomer #4	C[Si](C)(C)O[C@@H](CN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O)C(O)=C1	2666.9	Standard non polar	33892256
Norepinephrine sulfate,3TMS,isomer #4	C[Si](C)(C)O[C@@H](CN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O)C(O)=C1	3134.1	Standard polar	33892256
Norepinephrine sulfate,3TMS,isomer #5	C[Si](C)(C)NC[C@H](O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2351.3	Semi standard non polar	33892256
Norepinephrine sulfate,3TMS,isomer #5	C[Si](C)(C)NC[C@H](O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2539.3	Standard non polar	33892256
Norepinephrine sulfate,3TMS,isomer #5	C[Si](C)(C)NC[C@H](O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3131.0	Standard polar	33892256
Norepinephrine sulfate,3TMS,isomer #6	C[Si](C)(C)OC1=CC([C@@H](O)CN([Si](C)(C)C)[Si](C)(C)C)=CC=C1OS(=O)(=O)O	2509.4	Semi standard non polar	33892256
Norepinephrine sulfate,3TMS,isomer #6	C[Si](C)(C)OC1=CC([C@@H](O)CN([Si](C)(C)C)[Si](C)(C)C)=CC=C1OS(=O)(=O)O	2690.2	Standard non polar	33892256
Norepinephrine sulfate,3TMS,isomer #6	C[Si](C)(C)OC1=CC([C@@H](O)CN([Si](C)(C)C)[Si](C)(C)C)=CC=C1OS(=O)(=O)O	3229.3	Standard polar	33892256
Norepinephrine sulfate,3TMS,isomer #7	C[Si](C)(C)OS(=O)(=O)OC1=CC=C([C@@H](O)CN([Si](C)(C)C)[Si](C)(C)C)C=C1O	2498.4	Semi standard non polar	33892256
Norepinephrine sulfate,3TMS,isomer #7	C[Si](C)(C)OS(=O)(=O)OC1=CC=C([C@@H](O)CN([Si](C)(C)C)[Si](C)(C)C)C=C1O	2711.1	Standard non polar	33892256
Norepinephrine sulfate,3TMS,isomer #7	C[Si](C)(C)OS(=O)(=O)OC1=CC=C([C@@H](O)CN([Si](C)(C)C)[Si](C)(C)C)C=C1O	3235.6	Standard polar	33892256
Norepinephrine sulfate,4TMS,isomer #1	C[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)=C1	2333.5	Semi standard non polar	33892256
Norepinephrine sulfate,4TMS,isomer #1	C[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)=C1	2622.5	Standard non polar	33892256
Norepinephrine sulfate,4TMS,isomer #1	C[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)=C1	2817.4	Standard polar	33892256
Norepinephrine sulfate,4TMS,isomer #2	C[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	2493.0	Semi standard non polar	33892256
Norepinephrine sulfate,4TMS,isomer #2	C[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	2717.5	Standard non polar	33892256
Norepinephrine sulfate,4TMS,isomer #2	C[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	2844.5	Standard polar	33892256
Norepinephrine sulfate,4TMS,isomer #3	C[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)=C1	2480.7	Semi standard non polar	33892256
Norepinephrine sulfate,4TMS,isomer #3	C[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)=C1	2761.6	Standard non polar	33892256
Norepinephrine sulfate,4TMS,isomer #3	C[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)=C1	2933.6	Standard polar	33892256
Norepinephrine sulfate,4TMS,isomer #4	C[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)C	2501.3	Semi standard non polar	33892256
Norepinephrine sulfate,4TMS,isomer #4	C[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)C	2765.9	Standard non polar	33892256
Norepinephrine sulfate,4TMS,isomer #4	C[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)C	3026.0	Standard polar	33892256
Norepinephrine sulfate,5TMS,isomer #1	C[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)C	2537.5	Semi standard non polar	33892256
Norepinephrine sulfate,5TMS,isomer #1	C[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)C	2801.0	Standard non polar	33892256
Norepinephrine sulfate,5TMS,isomer #1	C[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)C	2754.9	Standard polar	33892256
Norepinephrine sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H](CN)C1=CC=C(OS(=O)(=O)O)C(O)=C1	2506.4	Semi standard non polar	33892256
Norepinephrine sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC([C@@H](O)CN)=CC=C1OS(=O)(=O)O	2569.0	Semi standard non polar	33892256
Norepinephrine sulfate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C([C@@H](O)CN)C=C1O	2542.6	Semi standard non polar	33892256
Norepinephrine sulfate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC[C@H](O)C1=CC=C(OS(=O)(=O)O)C(O)=C1	2633.9	Semi standard non polar	33892256
Norepinephrine sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC([C@H](CN)O[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O	2757.1	Semi standard non polar	33892256
Norepinephrine sulfate,2TBDMS,isomer #2	CC(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)=C1	2736.0	Semi standard non polar	33892256
Norepinephrine sulfate,2TBDMS,isomer #3	CC(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)=C1	2803.6	Semi standard non polar	33892256
Norepinephrine sulfate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC([C@@H](O)CN)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	2782.1	Semi standard non polar	33892256
Norepinephrine sulfate,2TBDMS,isomer #5	CC(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)=C1	2858.1	Semi standard non polar	33892256
Norepinephrine sulfate,2TBDMS,isomer #6	CC(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)=C1	2881.6	Semi standard non polar	33892256
Norepinephrine sulfate,2TBDMS,isomer #7	CC(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)C	3008.7	Semi standard non polar	33892256
Norepinephrine sulfate,3TBDMS,isomer #1	CC(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)C	2969.1	Semi standard non polar	33892256
Norepinephrine sulfate,3TBDMS,isomer #1	CC(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)C	3238.5	Standard non polar	33892256
Norepinephrine sulfate,3TBDMS,isomer #1	CC(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)C	3277.8	Standard polar	33892256
Norepinephrine sulfate,3TBDMS,isomer #2	CC(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)=C1	3018.8	Semi standard non polar	33892256
Norepinephrine sulfate,3TBDMS,isomer #2	CC(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)=C1	3305.1	Standard non polar	33892256
Norepinephrine sulfate,3TBDMS,isomer #2	CC(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)=C1	3192.7	Standard polar	33892256
Norepinephrine sulfate,3TBDMS,isomer #3	CC(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)=C1	3005.3	Semi standard non polar	33892256
Norepinephrine sulfate,3TBDMS,isomer #3	CC(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)=C1	3339.1	Standard non polar	33892256
Norepinephrine sulfate,3TBDMS,isomer #3	CC(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)=C1	3203.5	Standard polar	33892256
Norepinephrine sulfate,3TBDMS,isomer #4	CC(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)=C1	3230.8	Semi standard non polar	33892256
Norepinephrine sulfate,3TBDMS,isomer #4	CC(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)=C1	3400.8	Standard non polar	33892256
Norepinephrine sulfate,3TBDMS,isomer #4	CC(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)=C1	3261.4	Standard polar	33892256
Norepinephrine sulfate,3TBDMS,isomer #5	CC(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)=C1	3085.0	Semi standard non polar	33892256
Norepinephrine sulfate,3TBDMS,isomer #5	CC(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)=C1	3324.1	Standard non polar	33892256
Norepinephrine sulfate,3TBDMS,isomer #5	CC(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)=C1	3301.4	Standard polar	33892256
Norepinephrine sulfate,3TBDMS,isomer #6	CC(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	3233.1	Semi standard non polar	33892256
Norepinephrine sulfate,3TBDMS,isomer #6	CC(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	3398.1	Standard non polar	33892256
Norepinephrine sulfate,3TBDMS,isomer #6	CC(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	3357.9	Standard polar	33892256
Norepinephrine sulfate,3TBDMS,isomer #7	CC(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=C1O	3227.4	Semi standard non polar	33892256
Norepinephrine sulfate,3TBDMS,isomer #7	CC(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=C1O	3436.4	Standard non polar	33892256
Norepinephrine sulfate,3TBDMS,isomer #7	CC(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=C1O	3343.9	Standard polar	33892256
Norepinephrine sulfate,4TBDMS,isomer #1	CC(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)=C1	3210.8	Semi standard non polar	33892256
Norepinephrine sulfate,4TBDMS,isomer #1	CC(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)=C1	3615.2	Standard non polar	33892256
Norepinephrine sulfate,4TBDMS,isomer #1	CC(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)=C1	3110.1	Standard polar	33892256
Norepinephrine sulfate,4TBDMS,isomer #2	CC(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	3443.2	Semi standard non polar	33892256
Norepinephrine sulfate,4TBDMS,isomer #2	CC(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	3663.5	Standard non polar	33892256
Norepinephrine sulfate,4TBDMS,isomer #2	CC(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	3118.1	Standard polar	33892256
Norepinephrine sulfate,4TBDMS,isomer #3	CC(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)=C1	3389.4	Semi standard non polar	33892256
Norepinephrine sulfate,4TBDMS,isomer #3	CC(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)=C1	3748.2	Standard non polar	33892256
Norepinephrine sulfate,4TBDMS,isomer #3	CC(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)=C1	3150.4	Standard polar	33892256
Norepinephrine sulfate,4TBDMS,isomer #4	CC(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)C	3434.9	Semi standard non polar	33892256
Norepinephrine sulfate,4TBDMS,isomer #4	CC(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)C	3721.2	Standard non polar	33892256
Norepinephrine sulfate,4TBDMS,isomer #4	CC(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)C	3253.9	Standard polar	33892256
Norepinephrine sulfate,5TBDMS,isomer #1	CC(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)C	3612.3	Semi standard non polar	33892256
Norepinephrine sulfate,5TBDMS,isomer #1	CC(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)C	3976.1	Standard non polar	33892256
Norepinephrine sulfate,5TBDMS,isomer #1	CC(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)C	3114.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Norepinephrine sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9530000000-f4795a8a0f21a0847244	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norepinephrine sulfate GC-MS (2 TMS) - 70eV, Positive	splash10-001i-9016000000-43049408b1a7a621f098	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norepinephrine sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norepinephrine sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

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

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.007 +/- 0.001 uM	Adult (>18 years old)	Both	Normal	8330610	details
Blood	Detected and Quantified	0.009 +/- 0.0008 uM	Adult (>18 years old)	Both	Normal	8330610	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022825

KNApSAcK ID

Not Available

Chemspider ID

110309

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

123747

PDB ID

Not Available

ChEBI ID

90022

Food Biomarker Ontology

Not Available

VMH ID

NRPPHRSF

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]
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 ]
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 ]
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 ]
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 ]
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 ]

Showing metabocard for Norepinephrine sulfate (HMDB0002062)

MOL for HMDB0002062 (Norepinephrine sulfate)

3D MOL for HMDB0002062 (Norepinephrine sulfate)

3D SDF for HMDB0002062 (Norepinephrine sulfate)

3D-SDF for HMDB0002062 (Norepinephrine sulfate)

PDB for HMDB0002062 (Norepinephrine sulfate)

3D PDB for HMDB0002062 (Norepinephrine sulfate)

SMILES for HMDB0002062 (Norepinephrine sulfate)

INCHI for HMDB0002062 (Norepinephrine sulfate)

Structure for HMDB0002062 (Norepinephrine sulfate)

3D Structure for HMDB0002062 (Norepinephrine sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra