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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 15:12:13 UTC

Update Date

2021-09-14 15:18:11 UTC

HMDB ID

HMDB0002832

Secondary Accession Numbers

HMDB02832

Metabolite Identification

Common Name

Methylnoradrenaline

Description

Methylnoradrenaline, also known as a-methylnorepinephrine, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Methylnoradrenaline has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make methylnoradrenaline a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Methylnoradrenaline.

Structure

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

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  O   UNK     0      37.693 -22.900   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      36.359 -28.290   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      39.026 -29.830   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      40.360 -21.360   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      40.360 -22.900   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      39.026 -23.670   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      41.694 -23.670   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      37.693 -27.520   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      39.026 -28.290   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      39.026 -25.210   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      37.693 -25.980   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      40.360 -27.520   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      40.360 -25.980   0.000  0.00  0.00           C+0
CONECT    1    6                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    5                                                            
CONECT    5    4    6    7                                                  
CONECT    6    1    5   10                                                  
CONECT    7    5                                                            
CONECT    8    2    9   11                                                  
CONECT    9    3    8   12                                                  
CONECT   10    6   11   13                                                  
CONECT   11    8   10                                                       
CONECT   12    9   13                                                       
CONECT   13   10   12                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
alpha-Methylnorepinephrine	Kegg
alpha-Methylnoradrenaline	Kegg
a-Methylnorepinephrine	Generator
Α-methylnorepinephrine	Generator
a-Methylnoradrenaline	Generator
Α-methylnoradrenaline	Generator
(+-)-3,4-Dihydroxynorephedrine	HMDB
(+/-)-3,4-dihydroxynorephedrine	HMDB
3,4-Dihydrophenyl-1-amino-2-propanol-1	HMDB
Dihydroxyphenylpropanolamine	HMDB
Dioxynorepinephrine	HMDB
DL-a-Methylnorepinephrine	HMDB
DL-alpha-Methylnorepinephrine	HMDB
Isoadrenaline	HMDB
L-a-Methylnorepinephrine	HMDB
L-alpha-Methylnorepinephrine	HMDB
Levonordefrin	HMDB, MeSH
Nordefrin	HMDB, MeSH
Nordefrin hydrochloride, (r,r)-(+,-)-isomer	MeSH, HMDB
Nordefrin, (r,r)-isomer	MeSH, HMDB
3,4-Dihydroxynorephedrine	MeSH, HMDB
Cobefrine	MeSH, HMDB
Corbadrine	MeSH, HMDB
Nordefrin tartrate, (r,r), (r,r) isomer	MeSH, HMDB
4-(2-amino-1-Hydroxypropyl)-1,2-benzenediol	MeSH, HMDB
4-(2-amino-1-Hydroxypropyl)-1,2-benzenediol hydrochloride, (r,r)-(+,-)-isomer	MeSH, HMDB
4-(2-amino-1-Hydroxypropyl)-1,2-benzenediol hydrochloride, (r,s)-(+-)-isomer	MeSH, HMDB
NeoCobefrin	MeSH, HMDB
alpha Methylnoradrenaline	MeSH, HMDB
3,4 Dihydroxynorephedrine	MeSH, HMDB
4-(2-amino-1-Hydroxypropyl)-1,2-benzenediol, (r,r)-isomer	MeSH, HMDB
4-(2-amino-1-Hydroxypropyl)-1,2-benzenediol, (r,s)-isomer	MeSH, HMDB
Hydrochloride, nordefrin	MeSH, HMDB
neo-Cobefrin	MeSH, HMDB
Nordefrin hydrochloride	MeSH, HMDB
Nordefrin tartrate, (r,s), (r,r) isomer	MeSH, HMDB
Nordefrin, (r,s)-isomer	MeSH, HMDB
alpha Methylnorepinephrine	MeSH, HMDB
4-(2-amino-1-Hydroxypropyl)-1,2-benzenediol tartrate, (r,s), (r,r)-isomer	MeSH, HMDB
Methylnorepinephrine	MeSH, HMDB
Norephrine	MeSH, HMDB
4-(2-amino-1-Hydroxypropyl)-1,2-benzenediol tartrate, (r,r), (r,r)-isomer	MeSH, HMDB
neo Cobefrin	MeSH, HMDB
Nordefrin hydrochloride, (r,s)-(+,-)-isomer	MeSH, HMDB

Chemical Formula

C₉H₁₃NO₃

Average Molecular Weight

183.2044

Monoisotopic Molecular Weight

183.089543287

IUPAC Name

4-(2-amino-1-hydroxypropyl)benzene-1,2-diol

Traditional Name

α methylnoradrenaline

CAS Registry Number

6539-57-7

SMILES

CC(N)C(O)C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3

InChI Key

GEFQWZLICWMTKF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
1,2-aminoalcohol
Secondary alcohol
Organic nitrogen compound
Aromatic alcohol
Primary amine
Hydrocarbon derivative
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic oxygen compound
Amine
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

catecholamine (CHEBI:81386 )

Ontology

Not Available

Endogenous (HMDB: HMDB0002832)

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

Not Available

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	-1.43	HANSCH,C ET AL. (1995)

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	14.6 g/L	ALOGPS
logP	-0.77	ALOGPS
logP	-0.39	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	9.63	ChemAxon
pKa (Strongest Basic)	8.96	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	86.71 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	48.87 m³·mol⁻¹	ChemAxon
Polarizability	18.79 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	141.494	31661259
DarkChem	[M-H]-	138.161	31661259
DeepCCS	[M+H]+	141.077	30932474
DeepCCS	[M-H]-	138.682	30932474
DeepCCS	[M-2H]-	173.963	30932474
DeepCCS	[M+Na]+	148.773	30932474
AllCCS	[M+H]+	142.2	32859911
AllCCS	[M+H-H2O]+	138.0	32859911
AllCCS	[M+NH4]+	146.2	32859911
AllCCS	[M+Na]+	147.3	32859911
AllCCS	[M-H]-	139.5	32859911
AllCCS	[M+Na-2H]-	140.4	32859911
AllCCS	[M+HCOO]-	141.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methylnoradrenaline	CC(N)C(O)C1=CC(O)=C(O)C=C1	3273.9	Standard polar	33892256
Methylnoradrenaline	CC(N)C(O)C1=CC(O)=C(O)C=C1	1744.1	Standard non polar	33892256
Methylnoradrenaline	CC(N)C(O)C1=CC(O)=C(O)C=C1	1964.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methylnoradrenaline,1TMS,isomer #1	CC(N)C(O[Si](C)(C)C)C1=CC=C(O)C(O)=C1	1925.8	Semi standard non polar	33892256
Methylnoradrenaline,1TMS,isomer #2	CC(N)C(O)C1=CC=C(O)C(O[Si](C)(C)C)=C1	1857.3	Semi standard non polar	33892256
Methylnoradrenaline,1TMS,isomer #3	CC(N)C(O)C1=CC=C(O[Si](C)(C)C)C(O)=C1	1866.8	Semi standard non polar	33892256
Methylnoradrenaline,1TMS,isomer #4	CC(N[Si](C)(C)C)C(O)C1=CC=C(O)C(O)=C1	2032.1	Semi standard non polar	33892256
Methylnoradrenaline,2TMS,isomer #1	CC(N)C(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(O)=C1	1812.5	Semi standard non polar	33892256
Methylnoradrenaline,2TMS,isomer #2	CC(N)C(O[Si](C)(C)C)C1=CC=C(O)C(O[Si](C)(C)C)=C1	1803.0	Semi standard non polar	33892256
Methylnoradrenaline,2TMS,isomer #3	CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C1=CC=C(O)C(O)=C1	1929.8	Semi standard non polar	33892256
Methylnoradrenaline,2TMS,isomer #4	CC(N)C(O)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	1880.1	Semi standard non polar	33892256
Methylnoradrenaline,2TMS,isomer #5	CC(N[Si](C)(C)C)C(O)C1=CC=C(O)C(O[Si](C)(C)C)=C1	1893.9	Semi standard non polar	33892256
Methylnoradrenaline,2TMS,isomer #6	CC(N[Si](C)(C)C)C(O)C1=CC=C(O[Si](C)(C)C)C(O)=C1	1906.3	Semi standard non polar	33892256
Methylnoradrenaline,2TMS,isomer #7	CC(C(O)C1=CC=C(O)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C	2093.8	Semi standard non polar	33892256
Methylnoradrenaline,3TMS,isomer #1	CC(N)C(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	1846.2	Semi standard non polar	33892256
Methylnoradrenaline,3TMS,isomer #2	CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(O)=C1	1841.0	Semi standard non polar	33892256
Methylnoradrenaline,3TMS,isomer #3	CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C1=CC=C(O)C(O[Si](C)(C)C)=C1	1841.3	Semi standard non polar	33892256
Methylnoradrenaline,3TMS,isomer #4	CC(C(O[Si](C)(C)C)C1=CC=C(O)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C	2089.3	Semi standard non polar	33892256
Methylnoradrenaline,3TMS,isomer #5	CC(N[Si](C)(C)C)C(O)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	1910.2	Semi standard non polar	33892256
Methylnoradrenaline,3TMS,isomer #6	CC(C(O)C1=CC=C(O)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	2053.3	Semi standard non polar	33892256
Methylnoradrenaline,3TMS,isomer #7	CC(C(O)C1=CC=C(O[Si](C)(C)C)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C	2079.2	Semi standard non polar	33892256
Methylnoradrenaline,4TMS,isomer #1	CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	1909.0	Semi standard non polar	33892256
Methylnoradrenaline,4TMS,isomer #1	CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	1963.7	Standard non polar	33892256
Methylnoradrenaline,4TMS,isomer #1	CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	1995.0	Standard polar	33892256
Methylnoradrenaline,4TMS,isomer #2	CC(C(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C	2109.9	Semi standard non polar	33892256
Methylnoradrenaline,4TMS,isomer #2	CC(C(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C	2115.0	Standard non polar	33892256
Methylnoradrenaline,4TMS,isomer #2	CC(C(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C	2108.5	Standard polar	33892256
Methylnoradrenaline,4TMS,isomer #3	CC(C(O[Si](C)(C)C)C1=CC=C(O)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	2113.5	Semi standard non polar	33892256
Methylnoradrenaline,4TMS,isomer #3	CC(C(O[Si](C)(C)C)C1=CC=C(O)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	2135.0	Standard non polar	33892256
Methylnoradrenaline,4TMS,isomer #3	CC(C(O[Si](C)(C)C)C1=CC=C(O)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	2123.3	Standard polar	33892256
Methylnoradrenaline,4TMS,isomer #4	CC(C(O)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	2109.2	Semi standard non polar	33892256
Methylnoradrenaline,4TMS,isomer #4	CC(C(O)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	2087.9	Standard non polar	33892256
Methylnoradrenaline,4TMS,isomer #4	CC(C(O)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	2227.4	Standard polar	33892256
Methylnoradrenaline,5TMS,isomer #1	CC(C(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	2208.5	Semi standard non polar	33892256
Methylnoradrenaline,5TMS,isomer #1	CC(C(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	2100.7	Standard non polar	33892256
Methylnoradrenaline,5TMS,isomer #1	CC(C(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	2015.5	Standard polar	33892256
Methylnoradrenaline,1TBDMS,isomer #1	CC(N)C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(O)=C1	2157.6	Semi standard non polar	33892256
Methylnoradrenaline,1TBDMS,isomer #2	CC(N)C(O)C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	2103.9	Semi standard non polar	33892256
Methylnoradrenaline,1TBDMS,isomer #3	CC(N)C(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	2124.1	Semi standard non polar	33892256
Methylnoradrenaline,1TBDMS,isomer #4	CC(N[Si](C)(C)C(C)(C)C)C(O)C1=CC=C(O)C(O)=C1	2276.6	Semi standard non polar	33892256
Methylnoradrenaline,2TBDMS,isomer #1	CC(N)C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	2315.0	Semi standard non polar	33892256
Methylnoradrenaline,2TBDMS,isomer #2	CC(N)C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	2299.7	Semi standard non polar	33892256
Methylnoradrenaline,2TBDMS,isomer #3	CC(N[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(O)=C1	2464.3	Semi standard non polar	33892256
Methylnoradrenaline,2TBDMS,isomer #4	CC(N)C(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	2370.2	Semi standard non polar	33892256
Methylnoradrenaline,2TBDMS,isomer #5	CC(N[Si](C)(C)C(C)(C)C)C(O)C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	2443.9	Semi standard non polar	33892256
Methylnoradrenaline,2TBDMS,isomer #6	CC(N[Si](C)(C)C(C)(C)C)C(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	2463.2	Semi standard non polar	33892256
Methylnoradrenaline,2TBDMS,isomer #7	CC(C(O)C1=CC=C(O)C(O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2574.6	Semi standard non polar	33892256
Methylnoradrenaline,3TBDMS,isomer #1	CC(N)C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	2509.5	Semi standard non polar	33892256
Methylnoradrenaline,3TBDMS,isomer #2	CC(N[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	2579.1	Semi standard non polar	33892256
Methylnoradrenaline,3TBDMS,isomer #3	CC(N[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	2577.6	Semi standard non polar	33892256
Methylnoradrenaline,3TBDMS,isomer #4	CC(C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2784.6	Semi standard non polar	33892256
Methylnoradrenaline,3TBDMS,isomer #5	CC(N[Si](C)(C)C(C)(C)C)C(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	2660.4	Semi standard non polar	33892256
Methylnoradrenaline,3TBDMS,isomer #6	CC(C(O)C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2781.4	Semi standard non polar	33892256
Methylnoradrenaline,3TBDMS,isomer #7	CC(C(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2813.5	Semi standard non polar	33892256
Methylnoradrenaline,4TBDMS,isomer #1	CC(N[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	2797.3	Semi standard non polar	33892256
Methylnoradrenaline,4TBDMS,isomer #1	CC(N[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	2711.1	Standard non polar	33892256
Methylnoradrenaline,4TBDMS,isomer #1	CC(N[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	2482.8	Standard polar	33892256
Methylnoradrenaline,4TBDMS,isomer #2	CC(C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2982.7	Semi standard non polar	33892256
Methylnoradrenaline,4TBDMS,isomer #2	CC(C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2874.8	Standard non polar	33892256
Methylnoradrenaline,4TBDMS,isomer #2	CC(C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2504.9	Standard polar	33892256
Methylnoradrenaline,4TBDMS,isomer #3	CC(C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2973.6	Semi standard non polar	33892256
Methylnoradrenaline,4TBDMS,isomer #3	CC(C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2904.8	Standard non polar	33892256
Methylnoradrenaline,4TBDMS,isomer #3	CC(C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2518.8	Standard polar	33892256
Methylnoradrenaline,4TBDMS,isomer #4	CC(C(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3035.2	Semi standard non polar	33892256
Methylnoradrenaline,4TBDMS,isomer #4	CC(C(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2866.0	Standard non polar	33892256
Methylnoradrenaline,4TBDMS,isomer #4	CC(C(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2605.7	Standard polar	33892256
Methylnoradrenaline,5TBDMS,isomer #1	CC(C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3216.7	Semi standard non polar	33892256
Methylnoradrenaline,5TBDMS,isomer #1	CC(C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2997.4	Standard non polar	33892256
Methylnoradrenaline,5TBDMS,isomer #1	CC(C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2536.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methylnoradrenaline GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-9700000000-97a66276892b2b9a6d84	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methylnoradrenaline GC-MS (3 TMS) - 70eV, Positive	splash10-0a4i-3009000000-4926ecaf9c8e237270e1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methylnoradrenaline 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 - Methylnoradrenaline 10V, Positive-QTOF	splash10-0159-0900000000-47e648782b51c0926d4c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylnoradrenaline 20V, Positive-QTOF	splash10-014j-0900000000-b0d09db351f406d15290	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylnoradrenaline 40V, Positive-QTOF	splash10-0f6t-5900000000-d074f2164ac8593850e5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylnoradrenaline 10V, Negative-QTOF	splash10-001i-0900000000-677bd5c1c0e6ff820034	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylnoradrenaline 20V, Negative-QTOF	splash10-01q9-0900000000-535a6592671a16064650	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylnoradrenaline 40V, Negative-QTOF	splash10-0a4r-1900000000-6417a162c74813d6b283	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylnoradrenaline 10V, Negative-QTOF	splash10-01x0-0900000000-4d329ca34072b59eedd4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylnoradrenaline 20V, Negative-QTOF	splash10-00di-0900000000-f3d6884a1d9a0b402eb9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylnoradrenaline 40V, Negative-QTOF	splash10-0596-9800000000-0a42555edab27c646a52	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylnoradrenaline 10V, Positive-QTOF	splash10-014i-0900000000-fb62819bff82a937e5bc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylnoradrenaline 20V, Positive-QTOF	splash10-00kb-2900000000-ef244b4a084824e097b1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylnoradrenaline 40V, Positive-QTOF	splash10-0uk9-9600000000-8e21565f2276bece257e	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB023071

KNApSAcK ID

Not Available

Chemspider ID

3780

KEGG Compound ID

C17925

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Corbadrine

METLIN ID

1217

PubChem Compound

3917

PDB ID

Not Available

ChEBI ID

142891

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Farrugia, M. T.; Hunter, W. H.; Kirk, G. Preparation and pharmacological properties of y-corbasil. Journal of Pharmacy and Pharmacology (1969), 21(Suppl.), 199-205.

Material Safety Data Sheet (MSDS)

Not Available

General References

Causon RC, Brown MJ, Leenders KL, Wolfson L: High-performance liquid chromatography with amperometric detection of plasma L-3,4-dihydroxyphenylalanine in Parkinsonian patients. J Chromatogr. 1983 Oct 14;277:115-23. [PubMed:6643597 ]
Grossi G, Bargossi AM, Lucarelli C, Paradisi R, Sprovieri C, Sprovieri G: Improvements in automated analysis of catecholamine and related metabolites in biological samples by column-switching high-performance liquid chromatography. J Chromatogr. 1991 Mar 22;541(1-2):273-84. [PubMed:2037650 ]

Showing metabocard for Methylnoradrenaline (HMDB0002832)

MOL for HMDB0002832 (Methylnoradrenaline)

3D MOL for HMDB0002832 (Methylnoradrenaline)

3D SDF for HMDB0002832 (Methylnoradrenaline)

3D-SDF for HMDB0002832 (Methylnoradrenaline)

PDB for HMDB0002832 (Methylnoradrenaline)

3D PDB for HMDB0002832 (Methylnoradrenaline)

SMILES for HMDB0002832 (Methylnoradrenaline)

INCHI for HMDB0002832 (Methylnoradrenaline)

Structure for HMDB0002832 (Methylnoradrenaline)

3D Structure for HMDB0002832 (Methylnoradrenaline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra