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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:35:21 UTC

Update Date

2021-09-26 23:09:33 UTC

HMDB ID

HMDB0255056

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-Acetyl-DL-phenylalanine

Description

N-acetylphenylalanine, also known as afalanina, belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. N-acetylphenylalanine 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 N-acetylphenylalanine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-acetyl-dl-phenylalanine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Acetyl-DL-phenylalanine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004251507022D          

 15 15  0  0  0  0            999 V2000
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255056

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NC(CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)

> <INCHI_KEY>
CBQJSKKFNMDLON-UHFFFAOYSA-N

> <FORMULA>
C11H13NO3

> <MOLECULAR_WEIGHT>
207.229

> <EXACT_MASS>
207.089543283

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.22186728782738

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-acetamido-3-phenylpropanoic acid

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
0.8964616559999996

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.290533824652414

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.024367585343858

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9831528879816744

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
54.56010000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-acetyl-DL-phenylalanine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       5.335  -6.160   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13    5   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0255056
HETATM    1  C1  UNL     1       2.634  -1.813   1.392  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.053  -1.111   0.219  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.005  -1.748  -0.863  1.00  0.00           O  
HETATM    4  N1  UNL     1       1.573   0.213   0.309  1.00  0.00           N  
HETATM    5  C3  UNL     1       1.020   0.860  -0.837  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.350   1.427  -0.561  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.328   0.416  -0.157  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.520   0.077   1.162  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.457  -0.890   1.533  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.223  -1.540   0.589  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.018  -1.190  -0.728  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.093  -0.235  -1.085  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.906   2.028  -1.165  1.00  0.00           C  
HETATM   14  O2  UNL     1       2.929   2.301  -0.488  1.00  0.00           O  
HETATM   15  O3  UNL     1       1.635   2.870  -2.243  1.00  0.00           O  
HETATM   16  H1  UNL     1       2.418  -1.274   2.327  1.00  0.00           H  
HETATM   17  H2  UNL     1       3.725  -1.910   1.214  1.00  0.00           H  
HETATM   18  H3  UNL     1       2.132  -2.802   1.455  1.00  0.00           H  
HETATM   19  H4  UNL     1       1.636   0.706   1.245  1.00  0.00           H  
HETATM   20  H5  UNL     1       1.045   0.190  -1.694  1.00  0.00           H  
HETATM   21  H6  UNL     1      -0.232   2.218   0.196  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.699   1.938  -1.496  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.933   0.573   1.910  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.607  -1.157   2.583  1.00  0.00           H  
HETATM   25  H10 UNL     1      -3.952  -2.293   0.882  1.00  0.00           H  
HETATM   26  H11 UNL     1      -3.615  -1.693  -1.494  1.00  0.00           H  
HETATM   27  H12 UNL     1      -1.946   0.027  -2.124  1.00  0.00           H  
HETATM   28  H13 UNL     1       1.263   3.813  -2.081  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3    4
CONECT    4    5   19
CONECT    5    6   13   20
CONECT    6    7   21   22
CONECT    7    8    8   12
CONECT    8    9   23
CONECT    9   10   10   24
CONECT   10   11   25
CONECT   11   12   12   26
CONECT   12   27
CONECT   13   14   14   15
CONECT   15   28
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Afalanina	ChEBI
Afalanine	ChEBI
Afalaninum	ChEBI
N-Acetyl-3-phenyl-DL-alanine	ChEBI
N-Acetylphenylalanine, (D)-isomer	MeSH
N-Acetylphenylalanine, (D,L)-isomer, 3H-labeled	MeSH
N-Acetylphenylalanine, (L)-isomer	MeSH
N-Acetylphenylalanine, (L)-isomer, 3H-labeled	MeSH
2-[(1-Hydroxyethylidene)amino]-3-phenylpropanoate	Generator
N-Acetylphenylalanine	MeSH

Chemical Formula

C₁₁H₁₃NO₃

Average Molecular Weight

207.229

Monoisotopic Molecular Weight

207.089543283

IUPAC Name

2-acetamido-3-phenylpropanoic acid

Traditional Name

N-acetyl-DL-phenylalanine

CAS Registry Number

Not Available

SMILES

CC(=O)NC(CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)

InChI Key

CBQJSKKFNMDLON-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Phenylalanine and derivatives

Alternative Parents

Substituents

Phenylalanine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
3-phenylpropanoic-acid
Amphetamine or derivatives
Monocyclic benzene moiety
Benzenoid
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

N-acetyl-amino acid (CHEBI:21626 )
phenylalanine derivative (CHEBI:21626 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.11	ALOGPS
logP	0.9	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	4.02	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.4 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	54.56 m³·mol⁻¹	ChemAxon
Polarizability	21.22 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	139.262	30932474
DeepCCS	[M-H]-	136.44	30932474
DeepCCS	[M-2H]-	172.845	30932474
DeepCCS	[M+Na]+	148.383	30932474
AllCCS	[M+H]+	147.5	32859911
AllCCS	[M+H-H2O]+	143.8	32859911
AllCCS	[M+NH4]+	151.0	32859911
AllCCS	[M+Na]+	152.1	32859911
AllCCS	[M-H]-	146.2	32859911
AllCCS	[M+Na-2H]-	146.9	32859911
AllCCS	[M+HCOO]-	147.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Acetyl-DL-phenylalanine	CC(=O)NC(CC1=CC=CC=C1)C(O)=O	3013.6	Standard polar	33892256
N-Acetyl-DL-phenylalanine	CC(=O)NC(CC1=CC=CC=C1)C(O)=O	1726.3	Standard non polar	33892256
N-Acetyl-DL-phenylalanine	CC(=O)NC(CC1=CC=CC=C1)C(O)=O	1824.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Acetyl-DL-phenylalanine,2TMS,isomer #1	CC(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1787.8	Semi standard non polar	33892256
N-Acetyl-DL-phenylalanine,2TMS,isomer #1	CC(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1848.0	Standard non polar	33892256
N-Acetyl-DL-phenylalanine,2TMS,isomer #1	CC(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2188.2	Standard polar	33892256
N-Acetyl-DL-phenylalanine,2TBDMS,isomer #1	CC(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2272.7	Semi standard non polar	33892256
N-Acetyl-DL-phenylalanine,2TBDMS,isomer #1	CC(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2284.5	Standard non polar	33892256
N-Acetyl-DL-phenylalanine,2TBDMS,isomer #1	CC(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2454.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-DL-phenylalanine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9400000000-68710065e772e629911a	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-DL-phenylalanine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-DL-phenylalanine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-DL-phenylalanine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-DL-phenylalanine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-DL-phenylalanine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetyl-DL-phenylalanine 20V, Positive-QTOF	splash10-00di-0900000000-b60d3f33b49b31a040a9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetyl-DL-phenylalanine 6V, Negative-QTOF	splash10-03di-1920000000-0552d34ac6d83567595a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetyl-DL-phenylalanine 10V, Positive-QTOF	splash10-00di-0900000000-16ffbbc5fa81bfd5c0e6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetyl-DL-phenylalanine 40V, Positive-QTOF	splash10-0uk9-0900000000-234f3a10d194dffb6bca	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetyl-DL-phenylalanine 10V, Negative-QTOF	splash10-03fr-0910000000-13d0c34f672abbe3995a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetyl-DL-phenylalanine 20V, Negative-QTOF	splash10-01t9-0900000000-90a4e4fb2cf1558af04d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetyl-DL-phenylalanine 40V, Negative-QTOF	splash10-004i-0900000000-b1dac1999cdffc7bee42	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-DL-phenylalanine 10V, Positive-QTOF	splash10-0btc-2950000000-2865ae294df6193f5a75	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-DL-phenylalanine 20V, Positive-QTOF	splash10-044l-2900000000-1b1f3d364775a1619b26	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-DL-phenylalanine 40V, Positive-QTOF	splash10-0006-9200000000-9bb5ea6eb4c3ab49ee32	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-DL-phenylalanine 10V, Negative-QTOF	splash10-0a4i-2890000000-293238d6264d01ab86c4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-DL-phenylalanine 20V, Negative-QTOF	splash10-0900-5910000000-b912a04d31d0b03a8552	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-DL-phenylalanine 40V, Negative-QTOF	splash10-052f-9200000000-1b69d466f84616cfe628	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

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	Not Specified	Not Specified	Normal	31557052	details

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

1923

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2000

PDB ID

Not Available

ChEBI ID

21626

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for N-Acetyl-DL-phenylalanine (HMDB0255056)

MOL for HMDB0255056 (N-Acetyl-DL-phenylalanine)

3D MOL for HMDB0255056 (N-Acetyl-DL-phenylalanine)

3D SDF for HMDB0255056 (N-Acetyl-DL-phenylalanine)

3D-SDF for HMDB0255056 (N-Acetyl-DL-phenylalanine)

PDB for HMDB0255056 (N-Acetyl-DL-phenylalanine)

3D PDB for HMDB0255056 (N-Acetyl-DL-phenylalanine)

SMILES for HMDB0255056 (N-Acetyl-DL-phenylalanine)

INCHI for HMDB0255056 (N-Acetyl-DL-phenylalanine)

Structure for HMDB0255056 (N-Acetyl-DL-phenylalanine)

3D Structure for HMDB0255056 (N-Acetyl-DL-phenylalanine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra