Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-04-02 21:58:34 UTC

Update Date

2022-03-07 03:18:15 UTC

HMDB ID

HMDB0240317

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-Formylphenylalanine

Description

N-Formylphenylalanine, also known as OHC-Phe-OH, 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-Formylphenylalanine has been identified in the human placenta (PMID: 32033212 ).

Structure

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


  Mrv1652311221917072D          

 14 14  0  0  0  0            999 V2000
10000.7294 9999.9999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.014610000.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7294 9999.1770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.4421 9998.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.442110000.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1569 9999.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.442110001.2359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.301710000.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.587310000.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.872710000.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8727 9999.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5872 9998.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3017 9999.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4416 9997.9390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  5  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  2  8  1  0  0  0  0
  4 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240317

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)[C@H](CC1=CC=CC=C1)NC=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO3/c12-7-11-9(10(13)14)6-8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,11,12)(H,13,14)/t9-/m0/s1

> <INCHI_KEY>
NSTPXGARCQOSAU-VIFPVBQESA-N

> <FORMULA>
C10H11NO3

> <MOLECULAR_WEIGHT>
193.1992

> <EXACT_MASS>
193.073893223

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.115405308047627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-formamido-3-phenylpropanoic acid

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
0.8477629480000001

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.903542048267166

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.94464099625633

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5730346292616728

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
50.069600000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-formamido-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-NOV-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-NOV-19         0                                  
HETATM    1  C   UNK     0    8668.0288666.666   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8666.6948667.436   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0    8668.0288665.130   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0    8669.3598664.359   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8669.3598667.436   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0    8670.6938666.666   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    8669.3598668.974   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0    8665.3638666.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8664.0308667.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8662.6968666.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8662.6968665.128   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8664.0298664.358   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8665.3638665.128   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0    8669.3588662.819   0.000  0.00  0.00           O+0
CONECT    1    2    3    5                                                  
CONECT    2    1    8                                                       
CONECT    3    1    4                                                       
CONECT    4    3   14                                                       
CONECT    5    1    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    9   13    2                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14    4                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S)-2-Formamido-3-phenyl-propanoic acid	ChEBI
For-phe	ChEBI
N-Formyl-3-phenyl-L-alanine	ChEBI
N-Formylphenylalanine	ChEBI
OHC-Phe-OH	ChEBI
(2S)-2-Formamido-3-phenyl-propanoate	Generator
(2S)-2-Formamido-3-phenylpropanoic acid	HMDB
(2S)-2-Formamido-3-phenylpropionic acid	HMDB
L-N-Formylphenylalanine	HMDB
N-Formyl-3-phenylalanine	HMDB
N-Formyl-L-phenylalanine	HMDB

Chemical Formula

C₁₀H₁₁NO₃

Average Molecular Weight

193.1992

Monoisotopic Molecular Weight

193.073893223

IUPAC Name

(2S)-2-formamido-3-phenylpropanoic acid

Traditional Name

(2S)-2-formamido-3-phenylpropanoic acid

CAS Registry Number

13200-85-6

SMILES

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

InChI Identifier

InChI=1S/C10H11NO3/c12-7-11-9(10(13)14)6-8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,11,12)(H,13,14)/t9-/m0/s1

InChI Key

NSTPXGARCQOSAU-VIFPVBQESA-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-l-alpha-amino acid
N-formyl-alpha-amino acid
N-formyl-alpha amino acid or derivatives
3-phenylpropanoic-acid
Amphetamine or derivatives
Monocyclic benzene moiety
Benzenoid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
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

Not Available

Ontology

Not Available

Placenta (HMDB: HMDB0240317)

Excreta

Biofluid or Excreta

Feces (PMID: 29808030)

Source

Exogenous

Exogenous (HMDB: HMDB0240317)

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	0.55	ALOGPS
logP	0.85	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3.94	ChemAxon
pKa (Strongest Basic)	-1.6	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	50.07 m³·mol⁻¹	ChemAxon
Polarizability	19.12 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]+	141.074	30932474
DeepCCS	[M-H]-	138.678	30932474
DeepCCS	[M-2H]-	172.979	30932474
DeepCCS	[M+Na]+	147.433	30932474
AllCCS	[M+H]+	143.8	32859911
AllCCS	[M+H-H2O]+	139.9	32859911
AllCCS	[M+NH4]+	147.4	32859911
AllCCS	[M+Na]+	148.4	32859911
AllCCS	[M-H]-	141.8	32859911
AllCCS	[M+Na-2H]-	142.5	32859911
AllCCS	[M+HCOO]-	143.4	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.	4.11 minutes	32390414
Predicted by Siyang on May 30, 2022	10.199 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.84 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1025.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	295.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	105.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	177.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	82.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	295.2 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	312.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	329.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	760.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	337.5 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	952.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	205.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	243.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	372.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	249.4 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	129.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Formylphenylalanine	OC(=O)[C@H](CC1=CC=CC=C1)NC=O	2918.1	Standard polar	33892256
N-Formylphenylalanine	OC(=O)[C@H](CC1=CC=CC=C1)NC=O	1690.2	Standard non polar	33892256
N-Formylphenylalanine	OC(=O)[C@H](CC1=CC=CC=C1)NC=O	1775.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Formylphenylalanine,1TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)NC=O	1757.9	Semi standard non polar	33892256
N-Formylphenylalanine,1TMS,isomer #2	C[Si](C)(C)N(C=O)[C@@H](CC1=CC=CC=C1)C(=O)O	1813.8	Semi standard non polar	33892256
N-Formylphenylalanine,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N(C=O)[Si](C)(C)C	1810.1	Semi standard non polar	33892256
N-Formylphenylalanine,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N(C=O)[Si](C)(C)C	1826.6	Standard non polar	33892256
N-Formylphenylalanine,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N(C=O)[Si](C)(C)C	2192.9	Standard polar	33892256
N-Formylphenylalanine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)NC=O	1992.9	Semi standard non polar	33892256
N-Formylphenylalanine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C=O)[C@@H](CC1=CC=CC=C1)C(=O)O	2028.8	Semi standard non polar	33892256
N-Formylphenylalanine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N(C=O)[Si](C)(C)C(C)(C)C	2259.3	Semi standard non polar	33892256
N-Formylphenylalanine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N(C=O)[Si](C)(C)C(C)(C)C	2244.3	Standard non polar	33892256
N-Formylphenylalanine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N(C=O)[Si](C)(C)C(C)(C)C	2431.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Formylphenylalanine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Formylphenylalanine 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 - N-Formylphenylalanine 10V, Positive-QTOF	splash10-00r7-0900000000-e8d98df4ef212a774733	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Formylphenylalanine 20V, Positive-QTOF	splash10-00di-2900000000-348a73126a67e691825a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Formylphenylalanine 40V, Positive-QTOF	splash10-0006-9400000000-3022f16c8dc4a4ab5697	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Formylphenylalanine 10V, Negative-QTOF	splash10-0006-1900000000-488274cc870f7ae5c645	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Formylphenylalanine 20V, Negative-QTOF	splash10-0006-9400000000-8c37b2643e9967ae65b8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Formylphenylalanine 40V, Negative-QTOF	splash10-0f6x-9500000000-052924441b9cc81dad72	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, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Placenta

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	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

663938

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

759256

PDB ID

Not Available

ChEBI ID

133534

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

Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Showing metabocard for N-Formylphenylalanine (HMDB0240317)

MOL for HMDB0240317 (N-Formylphenylalanine)

3D MOL for HMDB0240317 (N-Formylphenylalanine)

3D SDF for HMDB0240317 (N-Formylphenylalanine)

3D-SDF for HMDB0240317 (N-Formylphenylalanine)

PDB for HMDB0240317 (N-Formylphenylalanine)

3D PDB for HMDB0240317 (N-Formylphenylalanine)

SMILES for HMDB0240317 (N-Formylphenylalanine)

INCHI for HMDB0240317 (N-Formylphenylalanine)

Structure for HMDB0240317 (N-Formylphenylalanine)

3D Structure for HMDB0240317 (N-Formylphenylalanine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra