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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 02:55:51 UTC

Update Date

2022-03-07 03:17:55 UTC

HMDB ID

HMDB0062515

Secondary Accession Numbers

HMDB62515

Metabolite Identification

Common Name

Oxidized-adrenal-ferredoxin

Description

Oxidized-adrenal-ferredoxin, also known as epinephrine racemic or (+-)-adrenaline, belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. Oxidized-adrenal-ferredoxin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on Oxidized-adrenal-ferredoxin.

Structure

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

HEADER    PROTEIN                                 07-JUN-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JUN-18         0                                  
HETATM    1  C   UNK     0      -2.565  -1.362   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.231  -2.132   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.103  -1.362   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.103   0.178   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.231   0.948   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.565   0.178   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.898  -2.132   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -3.898   0.948   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.436   0.948   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.770   0.178   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.436   2.488   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       4.104   0.948   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       5.437   0.178   0.000  0.00  0.00           C+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5    8                                                  
CONECT    7    1                                                            
CONECT    8    6                                                            
CONECT    9    4   10   11                                                  
CONECT   10    9   12                                                       
CONECT   11    9                                                            
CONECT   12   10   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

COMPND    HMDB0243715
HETATM    1  C1  UNL     1      -2.832   1.834  -0.732  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.926   0.709  -0.781  1.00  0.00           N  
HETATM    3  C2  UNL     1      -2.137  -0.217   0.309  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.114  -1.342   0.123  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.238  -2.291   1.131  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.269  -0.781   0.069  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.960  -0.608  -1.107  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.242  -0.088  -1.148  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.848   0.270   0.037  1.00  0.00           C  
HETATM   10  O2  UNL     1       4.137   0.796   0.020  1.00  0.00           O  
HETATM   11  C8  UNL     1       2.191   0.114   1.236  1.00  0.00           C  
HETATM   12  O3  UNL     1       2.834   0.485   2.396  1.00  0.00           O  
HETATM   13  C9  UNL     1       0.906  -0.412   1.242  1.00  0.00           C  
HETATM   14  H1  UNL     1      -2.222   2.752  -0.887  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.614   1.706  -1.510  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.353   1.908   0.242  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.074   0.156  -1.666  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.998   0.268   1.302  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.128  -0.699   0.231  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.358  -1.803  -0.857  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.462  -3.169   0.732  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.502  -0.883  -2.039  1.00  0.00           H  
HETATM   23  H10 UNL     1       2.787   0.048  -2.084  1.00  0.00           H  
HETATM   24  H11 UNL     1       4.632   0.917  -0.847  1.00  0.00           H  
HETATM   25  H12 UNL     1       3.766   0.865   2.388  1.00  0.00           H  
HETATM   26  H13 UNL     1       0.384  -0.536   2.198  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17
CONECT    3    4   18   19
CONECT    4    5    6   20
CONECT    5   21
CONECT    6    7    7   13
CONECT    7    8   22
CONECT    8    9    9   23
CONECT    9   10   11
CONECT   10   24
CONECT   11   12   13   13
CONECT   12   25
CONECT   13   26
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(+-)-Adrenaline	ChEBI
(+-)-Epinephrine	ChEBI
2-(Methylamino)-1-(3,4-dihydroxyphenyl)ethanol	ChEBI
DL-Adrenaline	ChEBI
Epinephrine racemic	ChEBI
Racepinefrina	ChEBI
Racepinefrine	ChEBI
Racepinefrinum	ChEBI
Epinephrine, racemic mixture	HMDB
Hydrochloride, racepinephrine	HMDB
Mixture epinephrine, racemic	HMDB
Adrenaline, racemic mixture	HMDB
Micronefrin	HMDB
Mixture adrenaline, racemic	HMDB
Racemic mixture adrenaline	HMDB
Racepinephrine	HMDB
Vaponefrin	HMDB
Adrenaline, racemic	HMDB
Bird brand OF racepinefrine hydrochloride	HMDB
Epinephrine hydrochloride, racemic mixture	HMDB
Racemic adrenaline	HMDB
Racemic mixture epinephrine	HMDB
Adrenaline hydrochloride, racemic mixture	HMDB
Epinephrine, racemic	HMDB
Micronephrine	HMDB
Racemic epinephrine	HMDB
Racepinephrine hydrochloride	HMDB

Chemical Formula

C₉H₁₃NO₃

Average Molecular Weight

183.2044

Monoisotopic Molecular Weight

183.089543287

IUPAC Name

4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol

Traditional Name

(+-)-adrenaline

CAS Registry Number

329-65-7

SMILES

CNCC(O)C1=CC(O)=C(O)C=C1

InChI Identifier

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

InChI Key

UCTWMZQNUQWSLP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

catecholamine (CHEBI:33568 )

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	18.6 g/l	ALOGPS
LogP	-0.82	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.82	ALOGPS
logP	-0.43	ChemAxon
logS	-0.99	ALOGPS
pKa (Strongest Acidic)	9.69	ChemAxon
pKa (Strongest Basic)	8.91	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	72.72 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	49.23 m³·mol⁻¹	ChemAxon
Polarizability	18.89 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]+	140.708	31661259
DarkChem	[M-H]-	138.605	31661259
DeepCCS	[M+H]+	140.558	30932474
DeepCCS	[M-H]-	137.513	30932474
DeepCCS	[M-2H]-	174.355	30932474
DeepCCS	[M+Na]+	149.893	30932474
AllCCS	[M+H]+	141.5	32859911
AllCCS	[M+H-H2O]+	137.3	32859911
AllCCS	[M+NH4]+	145.4	32859911
AllCCS	[M+Na]+	146.6	32859911
AllCCS	[M-H]-	140.6	32859911
AllCCS	[M+Na-2H]-	141.5	32859911
AllCCS	[M+HCOO]-	142.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Oxidized-adrenal-ferredoxin	CNCC(O)C1=CC(O)=C(O)C=C1	3020.3	Standard polar	33892256
Oxidized-adrenal-ferredoxin	CNCC(O)C1=CC(O)=C(O)C=C1	1776.4	Standard non polar	33892256
Oxidized-adrenal-ferredoxin	CNCC(O)C1=CC(O)=C(O)C=C1	1818.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Oxidized-adrenal-ferredoxin,1TMS,isomer #1	CNCC(O[Si](C)(C)C)C1=CC=C(O)C(O)=C1	1838.4	Semi standard non polar	33892256
Oxidized-adrenal-ferredoxin,1TMS,isomer #2	CNCC(O)C1=CC=C(O)C(O[Si](C)(C)C)=C1	1803.6	Semi standard non polar	33892256
Oxidized-adrenal-ferredoxin,1TMS,isomer #3	CNCC(O)C1=CC=C(O[Si](C)(C)C)C(O)=C1	1811.0	Semi standard non polar	33892256
Oxidized-adrenal-ferredoxin,1TMS,isomer #4	CN(CC(O)C1=CC=C(O)C(O)=C1)[Si](C)(C)C	1996.7	Semi standard non polar	33892256
Oxidized-adrenal-ferredoxin,2TMS,isomer #1	CNCC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(O)=C1	1746.2	Semi standard non polar	33892256
Oxidized-adrenal-ferredoxin,2TMS,isomer #2	CNCC(O[Si](C)(C)C)C1=CC=C(O)C(O[Si](C)(C)C)=C1	1739.4	Semi standard non polar	33892256
Oxidized-adrenal-ferredoxin,2TMS,isomer #3	CN(CC(O[Si](C)(C)C)C1=CC=C(O)C(O)=C1)[Si](C)(C)C	1969.3	Semi standard non polar	33892256
Oxidized-adrenal-ferredoxin,2TMS,isomer #4	CNCC(O)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	1828.5	Semi standard non polar	33892256
Oxidized-adrenal-ferredoxin,2TMS,isomer #5	CN(CC(O)C1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	1946.3	Semi standard non polar	33892256
Oxidized-adrenal-ferredoxin,2TMS,isomer #6	CN(CC(O)C1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C	1961.7	Semi standard non polar	33892256
Oxidized-adrenal-ferredoxin,3TMS,isomer #1	CNCC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	1779.9	Semi standard non polar	33892256
Oxidized-adrenal-ferredoxin,3TMS,isomer #2	CN(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C	1906.5	Semi standard non polar	33892256
Oxidized-adrenal-ferredoxin,3TMS,isomer #3	CN(CC(O[Si](C)(C)C)C1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	1896.9	Semi standard non polar	33892256
Oxidized-adrenal-ferredoxin,3TMS,isomer #4	CN(CC(O)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	1982.8	Semi standard non polar	33892256
Oxidized-adrenal-ferredoxin,4TMS,isomer #1	CN(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	1963.4	Semi standard non polar	33892256
Oxidized-adrenal-ferredoxin,4TMS,isomer #1	CN(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	1983.7	Standard non polar	33892256
Oxidized-adrenal-ferredoxin,4TMS,isomer #1	CN(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	1949.3	Standard polar	33892256
Oxidized-adrenal-ferredoxin,1TBDMS,isomer #1	CNCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(O)=C1	2079.7	Semi standard non polar	33892256
Oxidized-adrenal-ferredoxin,1TBDMS,isomer #2	CNCC(O)C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	2059.2	Semi standard non polar	33892256
Oxidized-adrenal-ferredoxin,1TBDMS,isomer #3	CNCC(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	2068.0	Semi standard non polar	33892256
Oxidized-adrenal-ferredoxin,1TBDMS,isomer #4	CN(CC(O)C1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C	2223.6	Semi standard non polar	33892256
Oxidized-adrenal-ferredoxin,2TBDMS,isomer #1	CNCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	2229.7	Semi standard non polar	33892256
Oxidized-adrenal-ferredoxin,2TBDMS,isomer #2	CNCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	2232.4	Semi standard non polar	33892256
Oxidized-adrenal-ferredoxin,2TBDMS,isomer #3	CN(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C	2467.2	Semi standard non polar	33892256
Oxidized-adrenal-ferredoxin,2TBDMS,isomer #4	CNCC(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	2329.0	Semi standard non polar	33892256
Oxidized-adrenal-ferredoxin,2TBDMS,isomer #5	CN(CC(O)C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	2445.7	Semi standard non polar	33892256
Oxidized-adrenal-ferredoxin,2TBDMS,isomer #6	CN(CC(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)[Si](C)(C)C(C)(C)C	2478.3	Semi standard non polar	33892256
Oxidized-adrenal-ferredoxin,3TBDMS,isomer #1	CNCC(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	2472.5	Semi standard non polar	33892256
Oxidized-adrenal-ferredoxin,3TBDMS,isomer #2	CN(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)[Si](C)(C)C(C)(C)C	2644.3	Semi standard non polar	33892256
Oxidized-adrenal-ferredoxin,3TBDMS,isomer #3	CN(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	2635.7	Semi standard non polar	33892256
Oxidized-adrenal-ferredoxin,3TBDMS,isomer #4	CN(CC(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	2708.4	Semi standard non polar	33892256
Oxidized-adrenal-ferredoxin,4TBDMS,isomer #1	CN(CC(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)[Si](C)(C)C(C)(C)C	2872.6	Semi standard non polar	33892256
Oxidized-adrenal-ferredoxin,4TBDMS,isomer #1	CN(CC(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)[Si](C)(C)C(C)(C)C	2755.8	Standard non polar	33892256
Oxidized-adrenal-ferredoxin,4TBDMS,isomer #1	CN(CC(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)[Si](C)(C)C(C)(C)C	2427.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Oxidized-adrenal-ferredoxin GC-MS (3 TMS)	splash10-0a4i-3749000000-5e04477d54e6f4a1c444	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Oxidized-adrenal-ferredoxin GC-MS (4 TMS)	splash10-014i-0900000000-092882ec13a2a213417e	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Oxidized-adrenal-ferredoxin GC-EI-TOF (Non-derivatized)	splash10-014i-0900000000-02df1fed2290a4a8b149	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Oxidized-adrenal-ferredoxin GC-EI-TOF (Non-derivatized)	splash10-0a4i-1739000000-c4c544645b1cc7d3f564	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxidized-adrenal-ferredoxin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9300000000-d26f1ff13388b2105e30	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxidized-adrenal-ferredoxin GC-MS (3 TMS) - 70eV, Positive	splash10-007x-7019000000-286cfeb22dc15e202453	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxidized-adrenal-ferredoxin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxidized-adrenal-ferredoxin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxidized-adrenal-ferredoxin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxidized-adrenal-ferredoxin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxidized-adrenal-ferredoxin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxidized-adrenal-ferredoxin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxidized-adrenal-ferredoxin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxidized-adrenal-ferredoxin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxidized-adrenal-ferredoxin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxidized-adrenal-ferredoxin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxidized-adrenal-ferredoxin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxidized-adrenal-ferredoxin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxidized-adrenal-ferredoxin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxidized-adrenal-ferredoxin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxidized-adrenal-ferredoxin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxidized-adrenal-ferredoxin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxidized-adrenal-ferredoxin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxidized-adrenal-ferredoxin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxidized-adrenal-ferredoxin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxidized-adrenal-ferredoxin LC-ESI-QTOF , negative-QTOF	splash10-03di-0900000000-d7db96395ba5098c1b5c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxidized-adrenal-ferredoxin LC-ESI-QTOF , negative-QTOF	splash10-00di-0900000000-272a764c388aec241faf	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxidized-adrenal-ferredoxin LC-ESI-QTOF , positive-QTOF	splash10-014i-0900000000-1bbda1c632bd0ca4edbd	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxidized-adrenal-ferredoxin 10V, Positive-QTOF	splash10-0159-0900000000-92937e3a48622f40baed	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxidized-adrenal-ferredoxin 20V, Positive-QTOF	splash10-014r-0900000000-b00275b1e8611c273f02	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxidized-adrenal-ferredoxin 40V, Positive-QTOF	splash10-0k9l-7900000000-065763dae156017492c9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxidized-adrenal-ferredoxin 10V, Negative-QTOF	splash10-001i-0900000000-45c50917c3f404f38e71	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxidized-adrenal-ferredoxin 20V, Negative-QTOF	splash10-01q9-1900000000-713b357534dc0f81ae97	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxidized-adrenal-ferredoxin 40V, Negative-QTOF	splash10-0a4i-5900000000-c6b1d16c9e7e36805557	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxidized-adrenal-ferredoxin 10V, Positive-QTOF	splash10-014r-0900000000-12d3e633dd2bc4dd7070	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxidized-adrenal-ferredoxin 20V, Positive-QTOF	splash10-00ri-2900000000-b797bd5890264522228d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxidized-adrenal-ferredoxin 40V, Positive-QTOF	splash10-0ul4-9400000000-dfc3790bcb74b691d79e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxidized-adrenal-ferredoxin 10V, Negative-QTOF	splash10-001i-0900000000-5901acff97ce4c2c0a86	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxidized-adrenal-ferredoxin 20V, Negative-QTOF	splash10-00ei-0900000000-84dd0413e6ecd127f640	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxidized-adrenal-ferredoxin 40V, Negative-QTOF	splash10-059f-9800000000-dcfed53f641ae95f4779	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

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

815

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Epinephrine

METLIN ID

Not Available

PubChem Compound

838

PDB ID

Not Available

ChEBI ID

33568

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Oxidized-adrenal-ferredoxin (HMDB0062515)

MOL for HMDB0062515 (Oxidized-adrenal-ferredoxin)

3D MOL for HMDB0062515 (Oxidized-adrenal-ferredoxin)

3D SDF for HMDB0062515 (Oxidized-adrenal-ferredoxin)

3D-SDF for HMDB0062515 (Oxidized-adrenal-ferredoxin)

PDB for HMDB0062515 (Oxidized-adrenal-ferredoxin)

3D PDB for HMDB0062515 (Oxidized-adrenal-ferredoxin)

SMILES for HMDB0062515 (Oxidized-adrenal-ferredoxin)

INCHI for HMDB0062515 (Oxidized-adrenal-ferredoxin)

Structure for HMDB0062515 (Oxidized-adrenal-ferredoxin)

3D Structure for HMDB0062515 (Oxidized-adrenal-ferredoxin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra