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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2007-05-23 05:50:59 UTC

Update Date

2020-11-09 23:17:58 UTC

HMDB ID

HMDB0006409

Secondary Accession Numbers

HMDB06409

Metabolite Identification

Common Name

Tyramine-O-sulfate

Description

Tyramine-O-sulfate, also known as tyramine sulphate, belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Tyramine-O-sulfate is a drug. Tyramine-O-sulfate 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 tyramine-O-sulfate a potential biomarker for the consumption of these foods. Tyramine-O-sulfate 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 significant number of articles have been published on Tyramine-O-sulfate.

Structure

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


  Mrv1652312191916142D          

 14 14  0  0  0  0            999 V2000
    7.8752   -4.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5897   -4.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3043   -4.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3043   -3.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5897   -2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8752   -3.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1606   -4.5928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0187   -2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7332   -3.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4477   -2.9427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7315   -4.5928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4462   -4.1801    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8586   -3.4657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0336   -3.4657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  2  0  0  0  0
  7  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  8  4  1  0  0  0  0
  6  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006409

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCC1=CC=C(OS(O)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO4S/c9-6-5-7-1-3-8(4-2-7)13-14(10,11)12/h1-4H,5-6,9H2,(H,10,11,12)

> <INCHI_KEY>
DYDUXGMDSXJQFT-UHFFFAOYSA-N

> <FORMULA>
C8H11NO4S

> <MOLECULAR_WEIGHT>
217.242

> <EXACT_MASS>
217.040878535

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
20.62002659424737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[4-(2-aminoethyl)phenyl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.19

> <JCHEM_LOGP>
-0.4007204064145294

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.887780800842834

> <JCHEM_PKA_STRONGEST_BASIC>
9.795063748561153

> <JCHEM_POLAR_SURFACE_AREA>
89.62

> <JCHEM_REFRACTIVITY>
51.259100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tyramine O-sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-DEC-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-DEC-19         0                                  
HETATM    1  C   UNK     0      14.700  -7.803   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.034  -8.573   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.368  -7.803   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.368  -6.263   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.034  -5.493   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.700  -6.263   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.367  -8.573   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      18.702  -5.493   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.035  -6.263   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      21.369  -5.493   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      10.699  -8.573   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0      12.033  -7.803   0.000  0.00  0.00           S+0
HETATM   13  O   UNK     0      12.803  -6.469   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      11.263  -6.469   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    1   12                                                       
CONECT    8    4    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12   11    7   13   14                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
[4-(2-Aminoethyl)phenyl]oxidanesulfonic acid	ChEBI
Tyramine O-sulfate	ChEBI
Tyramine O-sulphate	ChEBI
Tyramine sulphate	ChEBI
[4-(2-Aminoethyl)phenyl]oxidanesulfonate	Generator
[4-(2-Aminoethyl)phenyl]oxidanesulphonate	Generator
[4-(2-Aminoethyl)phenyl]oxidanesulphonic acid	Generator
Tyramine O-sulfuric acid	Generator
Tyramine O-sulphuric acid	Generator
Tyramine sulfate	Generator
Tyramine sulfuric acid	Generator
Tyramine sulphuric acid	Generator
Tyramine-O-sulfuric acid	Generator
Tyramine-O-sulphate	Generator
Tyramine-O-sulphuric acid	Generator
4-(2-Aminoethyl)-phenol(hydrogen sulfate)	HMDB
4-(2-Aminoethyl)-phenol(hydrogen sulphate)	HMDB

Chemical Formula

C₈H₁₁NO₄S

Average Molecular Weight

217.242

Monoisotopic Molecular Weight

217.040878535

IUPAC Name

[4-(2-aminoethyl)phenyl]oxidanesulfonic acid

Traditional Name

tyramine O-sulfate

CAS Registry Number

30223-92-8

SMILES

NCCC1=CC=C(OS(O)(=O)=O)C=C1

InChI Identifier

InChI=1S/C8H11NO4S/c9-6-5-7-1-3-8(4-2-7)13-14(10,11)12/h1-4H,5-6,9H2,(H,10,11,12)

InChI Key

DYDUXGMDSXJQFT-UHFFFAOYSA-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
Phenethylamine
Phenoxy compound
2-arylethylamine
Aralkylamine
Monocyclic benzene moiety
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Benzenoid
Amine
Primary amine
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Primary aliphatic amine
Organonitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organic oxide
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: 32966057)

Excreta

Biofluid or Excreta

Feces (PMID: 27543620)
Urine (PMID: 32966057)

Cellular substructure

Cytoplasm (HMDB: HMDB0006409)
Extracellular (HMDB: HMDB0006409)

Source

Exogenous

Exogenous (HMDB: HMDB0006409)

Food

Animal origin

Poultry

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)

Endogenous

Endogenous (HMDB: HMDB0006409)

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	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.63 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-0.4	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	9.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	89.62 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	51.26 m³·mol⁻¹	ChemAxon
Polarizability	20.62 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]+	147.421	31661259
DarkChem	[M-H]-	145.203	31661259
DeepCCS	[M+H]+	146.255	30932474
DeepCCS	[M-H]-	143.897	30932474
DeepCCS	[M-2H]-	178.801	30932474
DeepCCS	[M+Na]+	154.226	30932474
AllCCS	[M+H]+	147.1	32859911
AllCCS	[M+H-H2O]+	143.1	32859911
AllCCS	[M+NH4]+	150.7	32859911
AllCCS	[M+Na]+	151.8	32859911
AllCCS	[M-H]-	143.9	32859911
AllCCS	[M+Na-2H]-	144.6	32859911
AllCCS	[M+HCOO]-	145.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.74 minutes	32390414
Predicted by Siyang on May 30, 2022	9.5666 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.72 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	237.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	550.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	291.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	93.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	178.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	66.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	257.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	288.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	731.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	674.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	173.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	808.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	178.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	202.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	499.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	399.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	212.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tyramine-O-sulfate	NCCC1=CC=C(OS(O)(=O)=O)C=C1	3255.3	Standard polar	33892256
Tyramine-O-sulfate	NCCC1=CC=C(OS(O)(=O)=O)C=C1	1913.8	Standard non polar	33892256
Tyramine-O-sulfate	NCCC1=CC=C(OS(O)(=O)=O)C=C1	1926.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tyramine-O-sulfate,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(CCN)C=C1	1962.0	Semi standard non polar	33892256
Tyramine-O-sulfate,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(CCN)C=C1	1992.1	Standard non polar	33892256
Tyramine-O-sulfate,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(CCN)C=C1	3026.7	Standard polar	33892256
Tyramine-O-sulfate,1TMS,isomer #2	C[Si](C)(C)NCCC1=CC=C(OS(=O)(=O)O)C=C1	2084.3	Semi standard non polar	33892256
Tyramine-O-sulfate,1TMS,isomer #2	C[Si](C)(C)NCCC1=CC=C(OS(=O)(=O)O)C=C1	2032.9	Standard non polar	33892256
Tyramine-O-sulfate,1TMS,isomer #2	C[Si](C)(C)NCCC1=CC=C(OS(=O)(=O)O)C=C1	3005.3	Standard polar	33892256
Tyramine-O-sulfate,2TMS,isomer #1	C[Si](C)(C)NCCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1	2093.9	Semi standard non polar	33892256
Tyramine-O-sulfate,2TMS,isomer #1	C[Si](C)(C)NCCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1	2169.8	Standard non polar	33892256
Tyramine-O-sulfate,2TMS,isomer #1	C[Si](C)(C)NCCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1	2734.0	Standard polar	33892256
Tyramine-O-sulfate,2TMS,isomer #2	C[Si](C)(C)N(CCC1=CC=C(OS(=O)(=O)O)C=C1)[Si](C)(C)C	2258.4	Semi standard non polar	33892256
Tyramine-O-sulfate,2TMS,isomer #2	C[Si](C)(C)N(CCC1=CC=C(OS(=O)(=O)O)C=C1)[Si](C)(C)C	2270.7	Standard non polar	33892256
Tyramine-O-sulfate,2TMS,isomer #2	C[Si](C)(C)N(CCC1=CC=C(OS(=O)(=O)O)C=C1)[Si](C)(C)C	2883.7	Standard polar	33892256
Tyramine-O-sulfate,3TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(CCN([Si](C)(C)C)[Si](C)(C)C)C=C1	2226.4	Semi standard non polar	33892256
Tyramine-O-sulfate,3TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(CCN([Si](C)(C)C)[Si](C)(C)C)C=C1	2392.5	Standard non polar	33892256
Tyramine-O-sulfate,3TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(CCN([Si](C)(C)C)[Si](C)(C)C)C=C1	2677.1	Standard polar	33892256
Tyramine-O-sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(CCN)C=C1	2206.6	Semi standard non polar	33892256
Tyramine-O-sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(CCN)C=C1	2265.1	Standard non polar	33892256
Tyramine-O-sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(CCN)C=C1	3050.3	Standard polar	33892256
Tyramine-O-sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCC1=CC=C(OS(=O)(=O)O)C=C1	2359.1	Semi standard non polar	33892256
Tyramine-O-sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCC1=CC=C(OS(=O)(=O)O)C=C1	2270.5	Standard non polar	33892256
Tyramine-O-sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCC1=CC=C(OS(=O)(=O)O)C=C1	3059.9	Standard polar	33892256
Tyramine-O-sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	2583.5	Semi standard non polar	33892256
Tyramine-O-sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	2657.7	Standard non polar	33892256
Tyramine-O-sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	2841.6	Standard polar	33892256
Tyramine-O-sulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCC1=CC=C(OS(=O)(=O)O)C=C1)[Si](C)(C)C(C)(C)C	2741.9	Semi standard non polar	33892256
Tyramine-O-sulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCC1=CC=C(OS(=O)(=O)O)C=C1)[Si](C)(C)C(C)(C)C	2708.1	Standard non polar	33892256
Tyramine-O-sulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCC1=CC=C(OS(=O)(=O)O)C=C1)[Si](C)(C)C(C)(C)C	2934.6	Standard polar	33892256
Tyramine-O-sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2961.6	Semi standard non polar	33892256
Tyramine-O-sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3070.9	Standard non polar	33892256
Tyramine-O-sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2844.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tyramine-O-sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-8910000000-0508da81ac2d53818813	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyramine-O-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 - Tyramine-O-sulfate 10V, Positive-QTOF	splash10-0uxr-0090000000-f0b3004245cbe1fca7e4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyramine-O-sulfate 20V, Positive-QTOF	splash10-0ul0-0940000000-aa333168099546e9dde4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyramine-O-sulfate 40V, Positive-QTOF	splash10-0w2c-9500000000-3f927cf16f36c3f8bfde	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyramine-O-sulfate 10V, Negative-QTOF	splash10-014i-0190000000-fd94c0123564db9751ca	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyramine-O-sulfate 20V, Negative-QTOF	splash10-000i-0920000000-9a06309bb36aaaf77517	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyramine-O-sulfate 40V, Negative-QTOF	splash10-067r-5900000000-918547482e42668f27df	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyramine-O-sulfate 10V, Positive-QTOF	splash10-0gb9-0090000000-c337b2b144edeb2efb5f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyramine-O-sulfate 20V, Positive-QTOF	splash10-0v4i-1980000000-8c0134b16c6d56b004f5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyramine-O-sulfate 40V, Positive-QTOF	splash10-0gbc-9800000000-97c985686055a7e9b22d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyramine-O-sulfate 10V, Negative-QTOF	splash10-014i-0090000000-12b8b9d284825716ef7d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyramine-O-sulfate 20V, Negative-QTOF	splash10-0002-9030000000-7d1a090b30a5584ca865	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyramine-O-sulfate 40V, Negative-QTOF	splash10-000t-9000000000-d23271dea5bd20abb595	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
Extracellular

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	27543620	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

DBSALT002212

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023914

KNApSAcK ID

Not Available

Chemspider ID

134849

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

2320878

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

153005

PDB ID

Not Available

ChEBI ID

133530

Food Biomarker Ontology

Not Available

VMH ID

TYMSF

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Liu MC, Yu S, Suiko M: Tyramine-O-sulfate, in addition to tyrosine-O-sulfate, is produced and secreted by HepG2 human hepatoma cells, but not by 3Y1 rat embryo fibroblasts. Biochem Int. 1990 Aug;21(5):815-21. [PubMed:2175186 ]
Steinberg JL, Orsulak PJ, Raese JD, Gregory RR, Zielinski MH, Wittman PD: Effects of tricyclic antidepressant treatment on tyramine-O-sulfate excretion in depressed patients. J Affect Disord. 1993 Jan;27(1):29-34. [PubMed:8432957 ]

Showing metabocard for Tyramine-O-sulfate (HMDB0006409)

MOL for HMDB0006409 (Tyramine-O-sulfate)

3D MOL for HMDB0006409 (Tyramine-O-sulfate)

3D SDF for HMDB0006409 (Tyramine-O-sulfate)

3D-SDF for HMDB0006409 (Tyramine-O-sulfate)

PDB for HMDB0006409 (Tyramine-O-sulfate)

3D PDB for HMDB0006409 (Tyramine-O-sulfate)

SMILES for HMDB0006409 (Tyramine-O-sulfate)

INCHI for HMDB0006409 (Tyramine-O-sulfate)

Structure for HMDB0006409 (Tyramine-O-sulfate)

3D Structure for HMDB0006409 (Tyramine-O-sulfate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra