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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2006-05-22 14:17:42 UTC

Update Date

2021-09-14 15:00:09 UTC

HMDB ID

HMDB0002210

Secondary Accession Numbers

HMDB02210

Metabolite Identification

Common Name

2-Phenylglycine

Description

2-Phenylglycine, also known as a-amino-a-toluate or L-PHG amino acid, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Outside of the human body, 2-Phenylglycine has been detected, but not quantified in cow milk. This could make 2-phenylglycine a potential biomarker for the consumption of these foods. 2-Phenylglycine is a metabolite described in normal human urine (PMID 14473597 ) and plasma (PMID 5888801 ).

Structure

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

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Amino-2-phenylacetic acid	ChEBI
alpha-Amino-alpha-toluic acid	ChEBI
alpha-Aminobenzeneacetic acid	ChEBI
alpha-Aminophenylacetic acid	ChEBI
Amino(phenyl)acetic acid	ChEBI
Amino-phenyl-acetic acid	ChEBI
DL-2-Phenylglycine	ChEBI
DL-alpha-Phenylglycine	ChEBI
DL-Phenylglycine	ChEBI
2-Amino-2-phenylacetate	Generator
a-Amino-a-toluate	Generator
a-Amino-a-toluic acid	Generator
alpha-Amino-alpha-toluate	Generator
Α-amino-α-toluate	Generator
Α-amino-α-toluic acid	Generator
a-Aminobenzeneacetate	Generator
a-Aminobenzeneacetic acid	Generator
alpha-Aminobenzeneacetate	Generator
Α-aminobenzeneacetate	Generator
Α-aminobenzeneacetic acid	Generator
a-Aminophenylacetate	Generator
a-Aminophenylacetic acid	Generator
alpha-Aminophenylacetate	Generator
Α-aminophenylacetate	Generator
Α-aminophenylacetic acid	Generator
Amino(phenyl)acetate	Generator
Amino-phenyl-acetate	Generator
DL-a-Phenylglycine	Generator
DL-Α-phenylglycine	Generator
2-Phenylglycine, (D)-isomer	HMDB
2-Phenylglycine, (DL)-isomer	HMDB
2-Phenylglycine, (L)-isomer	HMDB
D-Phenylglycine	HMDB
L-PHG Amino acid	HMDB
L-Phenylglycine	HMDB
(+/-)-a-phenylglycine	HMDB
(+/-)-alpha-phenylglycine	HMDB
2-Phenyl-glycine	HMDB
alpha-Amino-benzeneacetate	HMDB
alpha-Amino-benzeneacetic acid	HMDB
alpha-Phenylgycine	HMDB
Aminophenylacetic acid	HMDB
DL-2-Phenyl-glycine	HMDB
DL-a-Aminophenylacetate	HMDB
DL-a-Aminophenylacetic acid	HMDB
DL-alpha-Aminophenylacetate	HMDB
DL-alpha-Aminophenylacetic acid	HMDB
DL-alpha-Phenylaminoacetate	HMDB
DL-alpha-Phenylaminoacetic acid	HMDB
a-Phenylglycine	HMDB
Α-phenylglycine	HMDB
2-Phenylglycine	ChEBI

Chemical Formula

C₈H₉NO₂

Average Molecular Weight

151.1626

Monoisotopic Molecular Weight

151.063328537

IUPAC Name

2-amino-2-phenylacetic acid

Traditional Name

(+/-)-α-phenylglycine

CAS Registry Number

2835-06-5

SMILES

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

InChI Identifier

InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)

InChI Key

ZGUNAGUHMKGQNY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Organic oxide
Primary aliphatic amine
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

non-proteinogenic alpha-amino acid (CHEBI:55484 )

Ontology

Disposition

Biological location

Excreta

Urine

Cellular substructure

Macromolecular complex

Blood

Cytoplasm

Ingestion

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	290 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	115 mg/mL at 100 °C	Not Available
LogP	-2.07	HANSCH,C ET AL. (1995)

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	7.65 g/L	ALOGPS
logP	10^(-1.5) g/L	ALOGPS
logP	10^(-1.5) g/L	ChemAxon
logS	10^(-1.3) g/L	ALOGPS
pKa (Strongest Acidic)	2.23	ChemAxon
pKa (Strongest Basic)	8.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	63.32 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	40.36 m³·mol⁻¹	ChemAxon
Polarizability	15.18 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]+	131.546	31661259
DarkChem	[M-H]-	128.21	31661259

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Phenylglycine	NC(C(O)=O)C1=CC=CC=C1	2405.5	Standard polar	33892256
2-Phenylglycine	NC(C(O)=O)C1=CC=CC=C1	1435.2	Standard non polar	33892256
2-Phenylglycine	NC(C(O)=O)C1=CC=CC=C1	1731.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Phenylglycine,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)C1=CC=CC=C1	1453.5	Semi standard non polar	33892256
2-Phenylglycine,1TMS,isomer #2	C[Si](C)(C)NC(C(=O)O)C1=CC=CC=C1	1529.1	Semi standard non polar	33892256
2-Phenylglycine,2TMS,isomer #1	C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C1=CC=CC=C1	1542.9	Semi standard non polar	33892256
2-Phenylglycine,2TMS,isomer #1	C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C1=CC=CC=C1	1551.5	Standard non polar	33892256
2-Phenylglycine,2TMS,isomer #1	C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C1=CC=CC=C1	1831.4	Standard polar	33892256
2-Phenylglycine,2TMS,isomer #2	C[Si](C)(C)N(C(C(=O)O)C1=CC=CC=C1)[Si](C)(C)C	1688.8	Semi standard non polar	33892256
2-Phenylglycine,2TMS,isomer #2	C[Si](C)(C)N(C(C(=O)O)C1=CC=CC=C1)[Si](C)(C)C	1612.5	Standard non polar	33892256
2-Phenylglycine,2TMS,isomer #2	C[Si](C)(C)N(C(C(=O)O)C1=CC=CC=C1)[Si](C)(C)C	1968.7	Standard polar	33892256
2-Phenylglycine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(C1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	1738.3	Semi standard non polar	33892256
2-Phenylglycine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(C1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	1673.8	Standard non polar	33892256
2-Phenylglycine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(C1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	1827.2	Standard polar	33892256
2-Phenylglycine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)C1=CC=CC=C1	1684.9	Semi standard non polar	33892256
2-Phenylglycine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(C(=O)O)C1=CC=CC=C1	1737.9	Semi standard non polar	33892256
2-Phenylglycine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	1941.5	Semi standard non polar	33892256
2-Phenylglycine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	1958.2	Standard non polar	33892256
2-Phenylglycine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2136.0	Standard polar	33892256
2-Phenylglycine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(C(=O)O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2119.0	Semi standard non polar	33892256
2-Phenylglycine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(C(=O)O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	1998.1	Standard non polar	33892256
2-Phenylglycine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(C(=O)O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2183.8	Standard polar	33892256
2-Phenylglycine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(C1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2339.7	Semi standard non polar	33892256
2-Phenylglycine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(C1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2264.1	Standard non polar	33892256
2-Phenylglycine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(C1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2198.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 2-Phenylglycine GC-MS (1 TMS)	splash10-0a4i-4900000000-4255b20d77dfc7511860	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Phenylglycine GC-MS (2 TMS)	splash10-004i-1900000000-3571e0e48ff4beba6a5e	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Phenylglycine EI-B (Non-derivatized)	splash10-004i-0900000000-75eb2bf8dd6d3575536f	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Phenylglycine GC-MS (Non-derivatized)	splash10-0a4i-4900000000-4255b20d77dfc7511860	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Phenylglycine GC-MS (Non-derivatized)	splash10-004i-1900000000-3571e0e48ff4beba6a5e	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylglycine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9800000000-58c48ae51acc717c1930	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylglycine GC-MS (1 TMS) - 70eV, Positive	splash10-00b9-7900000000-460333cd7895c5407da6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylglycine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylglycine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylglycine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylglycine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylglycine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylglycine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Phenylglycine Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-001i-0900000000-ea6e7d2a2146ec7f47b9	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Phenylglycine Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-004i-9000000000-1ae3b98cb7952290571c	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Phenylglycine Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-004i-9000000000-745a972e5abcea06d0ac	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Phenylglycine LC-ESI-QTOF , positive-QTOF	splash10-000i-0900000000-977fbf01f8ff42a9231c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Phenylglycine LC-ESI-QTOF , positive-QTOF	splash10-000i-0900000000-c3f64210f913886692d3	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Phenylglycine LC-ESI-QTOF , positive-QTOF	splash10-000i-0900000000-04069023db5873b4f33e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Phenylglycine 15V, Positive-QTOF	splash10-000i-0900000000-414e87d5deb5c1f31fbc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Phenylglycine 10V, Positive-QTOF	splash10-000i-0900000000-25b921efdc005d4819f7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Phenylglycine 20V, Positive-QTOF	splash10-000i-0900000000-b2560a30a952ffe14e38	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Phenylglycine 20V, Positive-QTOF	splash10-000i-0900000000-2b98b92efb70b302e8fb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Phenylglycine 6V, Positive-QTOF	splash10-0a4i-0900000000-db6b6c60d615199bc91a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Phenylglycine 0V, Positive-QTOF	splash10-000i-0900000000-05ebbfa66074b9020bbb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Phenylglycine 30V, Positive-QTOF	splash10-004i-9100000000-27515443765f9a2fdbb3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Phenylglycine 0V, Positive-QTOF	splash10-000i-0900000000-ae424cdba1a927209aeb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Phenylglycine 10V, Positive-QTOF	splash10-0570-5900000000-0a72ab0aea3a129b60e2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Phenylglycine 40V, Positive-QTOF	splash10-004i-9000000000-585408622b96e7bba4ca	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Phenylglycine 10V, Positive-QTOF	splash10-052r-2900000000-b367ccf79396e1db6315	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Phenylglycine 30V, Positive-QTOF	splash10-004i-9000000000-aac2a13eeb7dfaf7356f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Phenylglycine 20V, Positive-QTOF	splash10-004i-9300000000-fd4a6d143eb6f2f03d79	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylglycine 10V, Positive-QTOF	splash10-0pb9-0900000000-47dcc609b317b1089dd9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylglycine 20V, Positive-QTOF	splash10-0a4i-0900000000-080013be9eb2adefb917	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylglycine 40V, Positive-QTOF	splash10-0a6r-9600000000-676402cb8f38f4574e49	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylglycine 10V, Negative-QTOF	splash10-0udi-0900000000-37d07671d220649ab939	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylglycine 20V, Negative-QTOF	splash10-0udi-2900000000-f5b2973e83cd73f4c3fb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylglycine 40V, Negative-QTOF	splash10-004i-9100000000-02f46a98c0b5bed99b97	2017-09-01	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	2021-10-10	Wishart Lab	View Spectrum
Experimental 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	2021-10-10	Wishart Lab	View Spectrum
Experimental 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	2021-10-10	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Detected but not Quantified	Not Quantified	Not Available	Not Available	Normal	21543078	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

FDB022909

KNApSAcK ID

Not Available

Chemspider ID

3732

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Phenylglycine

METLIN ID

6549

PubChem Compound

3866

PDB ID

Not Available

ChEBI ID

55484

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)

Download (PDF)

General References

McEwen CM Jr: Human plasma monoamine oxidase. 1. Purification and identification. J Biol Chem. 1965 May;240(5):2003-10. [PubMed:5888801 ]
MIETTINEN TA: Fractionation of urinary mucosaccharides by gel filtration. Scand J Clin Lab Invest. 1962;14:380-6. [PubMed:14473597 ]

Showing metabocard for 2-Phenylglycine (HMDB0002210)

MOL for HMDB0002210 (2-Phenylglycine)

3D MOL for HMDB0002210 (2-Phenylglycine)

3D SDF for HMDB0002210 (2-Phenylglycine)

3D-SDF for HMDB0002210 (2-Phenylglycine)

PDB for HMDB0002210 (2-Phenylglycine)

3D PDB for HMDB0002210 (2-Phenylglycine)

SMILES for HMDB0002210 (2-Phenylglycine)

INCHI for HMDB0002210 (2-Phenylglycine)

Structure for HMDB0002210 (2-Phenylglycine)

3D Structure for HMDB0002210 (2-Phenylglycine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra