PhytoHub: Showing entry for Tyramine

Tyramine

Identification

PhytoHub ID

PHUB000788

Name

Tyramine

Systematic Name

Not Available

Synonyms

4-Hydroxyphenethylamine
Tyrosamine

CAS Number

Not Available

Average Mass

137.182

Monoisotopic Mass

137.084063978

Chemical Formula

C₈H₁₁NO

IUPAC Name

4-(2-aminoethyl)phenol

InChI Key

DZGWFCGJZKJUFP-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2

SMILES

NCCC1=CC=C(O)C=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 5.72e+00 g/l
LogS (ALOGPS): -1.38
LogP (ALOGPS): -0.14
Hydrogen Acceptors: 2
Hydrogen Donors: 2
Rotatable Bond Count: 2
Polar Surface Area: 46.25
Refractivity: 41.2673
Polarizability: 15.31617842772787
Formal Charge: 0
Physiological Charge: 1
pKa (strongest basic): 9.663317955732815
pKa (strongest acidic): 10.410817992116419
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

ChEBI: 15760
PubChem: 5610
Chemistry Dashboard: DTXSID2043874
KNApSAcK: C00001435
MetaboLights: MTBLC15760
FooDB (Compounds): FDB000433
PeakForestCompound: 000613

Taxonomy as Food Phytochemical

Family: N-containing compounds
Class: Amines
Sub-class: Not Available

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Benzene and substituted derivatives
Super-class: Benzenoids
Sub-class: Phenethylamines
Direct Parent Name: Phenethylamines
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "2-arylethylamines", "Aralkylamines", "Hydrocarbon derivatives", "Monoalkylamines", "Organooxygen compounds", "Organopnictogen compounds"]
External Descriptor Annotations: ["Biogenic amines", "Tyramine derivatives", "monoamine molecular messenger", "primary amino compound", "tyramines"]
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "2-arylethylamine", "Amine", "Aralkylamine", "Aromatic homomonocyclic compound", "Hydrocarbon derivative", "Organic nitrogen compound", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Phenethylamine", "Phenol", "Primary aliphatic amine", "Primary amine"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Technology	Ion Mode	Collision Energy	View
GC-MS	GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)	Not Available	Positive	Not Available	View Spectrum
GC-MS	GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)	Not Available	Positive	Not Available	View Spectrum
GC-MS	GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)	Not Available	Positive	Not Available	View Spectrum
GC-MS	EI-B	instrument=Unknown	positive	Not Available	View Spectrum
GC-MS	EI-B	instrument=GCMS-2010 Plus, Shimadzu	positive	Not Available	View Spectrum
GC-MS	GC-EI-TOF	instrument=Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies	positive	Not Available	View Spectrum
GC-MS	GC-EI-TOF	instrument=Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies	positive	Not Available	View Spectrum
GC-MS	GC-EI-TOF	instrument=Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies	positive	Not Available	View Spectrum
GC-MS	GC-EI-TOF	instrument=Leco Pegasus IV	positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, energy0	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC1=CC=C(CCN)C=C1)	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, energy0	Ei	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)NCCC1=CC=C(O)C=C1)	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)OC1=CC=C(CCN)C=C1)	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)NCCC1=CC=C(O)C=C1)	Positive	Not Available	View Spectrum
LC-MS/MS	Quattro_QQQ	delivery=Flow_Injection analyzer=Triple_Quad	Positive	10V	View Spectrum
LC-MS/MS	Quattro_QQQ	delivery=Flow_Injection analyzer=Triple_Quad	Positive	25V	View Spectrum
LC-MS/MS	Quattro_QQQ	delivery=Flow_Injection analyzer=Triple_Quad	Positive	40V	View Spectrum
LC-MS/MS	EI-B (Unknown)	Not Available	Positive	V	View Spectrum
LC-MS/MS	LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic)	Not Available	Positive	V	View Spectrum
LC-MS/MS	LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic)	Not Available	Positive	V	View Spectrum
LC-MS/MS	LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic)	Not Available	Positive	V	View Spectrum
LC-MS/MS	LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic)	Not Available	Positive	V	View Spectrum
LC-MS/MS	LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic)	Not Available	Positive	V	View Spectrum
LC-MS/MS	LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic)	Not Available	Positive	V	View Spectrum
LC-MS/MS	LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic)	Not Available	Positive	V	View Spectrum
LC-MS/MS	LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic)	Not Available	Positive	V	View Spectrum
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Not Available	Positive	10V	View Spectrum
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Not Available	Positive	20V	View Spectrum
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Not Available	Positive	30V	View Spectrum
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Not Available	Positive	40V	View Spectrum
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Not Available	Positive	50V	View Spectrum
LC-MS/MS	LC-ESI-QTOF (UPLC Q-Tof Premier, Waters)	Not Available	Positive	V	View Spectrum
LC-MS/MS	Not Available	instrument=Q-Exactive Plus	negative	V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID	Positive	10V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID	Positive	20V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID	Positive	40V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID	Negative	10V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID	Negative	20V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID	Negative	40V	View Spectrum

Food Sources

Name	Group
Barley	Cereals and cereal products	Publications	Show
Cherry tomato	Vegetables, Fruit vegetables	Publications	Show
Chinese cabbage	Vegetables, Cabbages	Publications	Show
Hot chili (Capsicum annuum, C. frutescens)	Vegetables, Fruit vegetables	Publications	Show
Paprika	Herbs and Spices	Publications	Show
Spinach	Vegetables, Leaf vegetables	Publications	Show
Strawberry	Fruit, Berries	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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Showing entry for Tyramine