MiMeDB: Showing metabocard for L-tyrosinal (MMDBc0054548)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 23:17:22 UTC

Update Date

2022-08-12 20:09:01 UTC

Metabolite ID

MMDBc0054548

Metabolite Identification

Common Name

L-tyrosinal

Description

Tyrosinal, also known as L-tyr aldehyde, belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine. Tyrosinal is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: TYB                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0       0.174   2.325   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.508   1.555   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.841   2.325   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.841   3.865   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.508   0.015   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.174  -0.755   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.174  -2.295   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.160   0.015   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.160  -3.065   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.493  -0.755   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.493  -2.295   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.827  -3.065   0.000  0.00  0.00           O+0
HETATM   13  H   UNK     0       1.508   2.645   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3    5   13                                             
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   11                                                       
CONECT   11    9   10   12                                                  
CONECT   12   11                                                            
CONECT   13    2                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

Synonyms

Value	Source
(2S)-2-Amino-3-(p-hydroxyphenyl)propanal	ChEBI
L-Tyr aldehyde	ChEBI
TYROSINAL	ChEBI

Molecular Formula

C₉H₁₁NO₂

Average Mass

165.1891

Monoisotopic Mass

165.078978601

IUPAC Name

(2S)-2-amino-3-(4-hydroxyphenyl)propanal

Traditional Name

tyrosyl

CAS Registry Number

Not Available

SMILES

[H][C@](N)(CC1=CC=C(O)C=C1)C=O

InChI Identifier

InChI=1S/C9H11NO2/c10-8(6-11)5-7-1-3-9(12)4-2-7/h1-4,6,8,12H,5,10H2/t8-/m0/s1

InChI Key

DXGAIOIQACHYRK-QMMMGPOBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenethylamines

Direct Parent

Amphetamines and derivatives

Alternative Parents

Substituents

Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Aldehyde
Organic oxide
Hydrocarbon derivative
Organopnictogen compound
Primary amine
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Organic nitrogen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	2.77 g/L	ALOGPS
logP	-0.08	ALOGPS
logP	0.48	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	9.51	ChemAxon
pKa (Strongest Basic)	7.68	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	63.32 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	46.17 m³·mol⁻¹	ChemAxon
Polarizability	17.22 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a70-5900000000-28e205ea0a89ab45a1e5	2017-08-28	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900000000-59ed4acf28f6a8d42609	2017-07-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-1900000000-f05f2e8b79b05917b59d	2017-07-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-9800000000-dc24619d01e96ac4da21	2017-07-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-6b6b622b03ede12e43b4	2017-07-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08fr-2900000000-bd9d5d3491a5e699fbac	2017-07-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9100000000-d9f449413dd5d125353d	2017-07-26	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

DB03978

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

CPD-21526

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

445993

PDB ID

Not Available

ChEBI ID

46209

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for L-tyrosinal (MMDBc0054548)

MOL for #<Metabolite:0x00007fecf46ec3d0>

3D MOL for #<Metabolite:0x00007fecf46ec3d0>

3D SDF for #<Metabolite:0x00007fecf46ec3d0>

3D-SDF for #<Metabolite:0x00007fecf46ec3d0>

PDB for #<Metabolite:0x00007fecf46ec3d0>

3D PDB for #<Metabolite:0x00007fecf46ec3d0>

SMILES for #<Metabolite:0x00007fecf46ec3d0>

INCHI for #<Metabolite:0x00007fecf46ec3d0>

Structure for #<Metabolite:0x00007fecf46ec3d0>

3D Structure for #<Metabolite:0x00007fecf46ec3d0>