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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:33 UTC

Update Date

2023-02-21 17:19:35 UTC

HMDB ID

HMDB0030397

Secondary Accession Numbers

HMDB30397

Metabolite Identification

Common Name

L-2-Amino-3-(4-aminophenyl)propanoic acid

Description

L-2-Amino-3-(4-aminophenyl)propanoic acid, also known as p-aminophenylalanine, 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. Based on a literature review very few articles have been published on L-2-Amino-3-(4-aminophenyl)propanoic acid.

Structure

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

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
CONECT    1    3    6                                                       
CONECT    2    4    6                                                       
CONECT    3    1    7                                                       
CONECT    4    2    7                                                       
CONECT    5    6    8                                                       
CONECT    6    1    2    5                                                  
CONECT    7    3    4   10                                                  
CONECT    8    5    9   11                                                  
CONECT    9    8   12   13                                                  
CONECT   10    7                                                            
CONECT   11    8                                                            
CONECT   12    9                                                            
CONECT   13    9                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
p-Aminophenylalanine	ChEBI
Para-aminophenylalanine	ChEBI
L-2-Amino-3-(4-aminophenyl)propanoate	Generator
4-Amino-DL-phenylalanine	HMDB
2-Amino-3-(4-aminophenyl)propanoate	HMDB
4-Aminophenylalanine	HMDB
L-4-Aminophenylalanine	HMDB
p-Aminophenyl alanine	HMDB
4-Aminophenylalanine, (D)-isomer, 14C and 15N-labeled	HMDB
4-Aminophenylalanine, (DL)-isomer	HMDB
4-Aminophenylalanine, (L)-isomer	HMDB
4-Aminophenylalanine, (L)-isomer, 14C and 15N-labeled	HMDB

Chemical Formula

C₉H₁₂N₂O₂

Average Molecular Weight

180.2038

Monoisotopic Molecular Weight

180.089877638

IUPAC Name

2-amino-3-(4-aminophenyl)propanoic acid

Traditional Name

P-aminophenylalanine

CAS Registry Number

943-80-6

SMILES

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

InChI Identifier

InChI=1S/C9H12N2O2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,10-11H2,(H,12,13)

InChI Key

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030397)
Cytoplasm (HMDB: HMDB0030397)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030397)

Source

Endogenous

Endogenous (HMDB: HMDB0030397)

Plant

Fabaceae (HMDB: HMDB0030397)

Exogenous

Food

Food (HMDB: HMDB0030397)

Pulse

Pulses (FooDB: FOOD00867)

Exogenous (HMDB: HMDB0030397)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	260 - 264 °C	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
Water Solubility	2.82 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-2	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	1.54	ChemAxon
pKa (Strongest Basic)	9.52	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	89.34 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	49.82 m³·mol⁻¹	ChemAxon
Polarizability	18.73 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]+	140.113	31661259
DarkChem	[M-H]-	137.263	31661259
DeepCCS	[M+H]+	137.253	30932474
DeepCCS	[M-H]-	133.425	30932474
DeepCCS	[M-2H]-	170.78	30932474
DeepCCS	[M+Na]+	146.319	30932474
AllCCS	[M+H]+	140.9	32859911
AllCCS	[M+H-H2O]+	136.7	32859911
AllCCS	[M+NH4]+	144.8	32859911
AllCCS	[M+Na]+	145.9	32859911
AllCCS	[M-H]-	139.4	32859911
AllCCS	[M+Na-2H]-	140.3	32859911
AllCCS	[M+HCOO]-	141.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
L-2-Amino-3-(4-aminophenyl)propanoic acid	NC(CC1=CC=C(N)C=C1)C(O)=O	3150.2	Standard polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid	NC(CC1=CC=C(N)C=C1)C(O)=O	1811.3	Standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid	NC(CC1=CC=C(N)C=C1)C(O)=O	2041.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
L-2-Amino-3-(4-aminophenyl)propanoic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(N)C=C1	1935.8	Semi standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,1TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(N)C=C1)C(=O)O	2011.2	Semi standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,1TMS,isomer #3	C[Si](C)(C)NC1=CC=C(CC(N)C(=O)O)C=C1	2110.8	Semi standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,2TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(N)C=C1)C(=O)O[Si](C)(C)C	1977.7	Semi standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,2TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(N)C=C1)C(=O)O[Si](C)(C)C	1969.2	Standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,2TMS,isomer #2	C[Si](C)(C)NC1=CC=C(CC(N)C(=O)O[Si](C)(C)C)C=C1	2026.1	Semi standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,2TMS,isomer #2	C[Si](C)(C)NC1=CC=C(CC(N)C(=O)O[Si](C)(C)C)C=C1	1988.0	Standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,2TMS,isomer #3	C[Si](C)(C)NC1=CC=C(CC(N[Si](C)(C)C)C(=O)O)C=C1	2172.1	Semi standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,2TMS,isomer #3	C[Si](C)(C)NC1=CC=C(CC(N[Si](C)(C)C)C(=O)O)C=C1	1997.2	Standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,2TMS,isomer #4	C[Si](C)(C)N(C(CC1=CC=C(N)C=C1)C(=O)O)[Si](C)(C)C	2128.2	Semi standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,2TMS,isomer #4	C[Si](C)(C)N(C(CC1=CC=C(N)C=C1)C(=O)O)[Si](C)(C)C	2084.8	Standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,2TMS,isomer #5	C[Si](C)(C)N(C1=CC=C(CC(N)C(=O)O)C=C1)[Si](C)(C)C	2099.6	Semi standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,2TMS,isomer #5	C[Si](C)(C)N(C1=CC=C(CC(N)C(=O)O)C=C1)[Si](C)(C)C	2082.1	Standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,3TMS,isomer #1	C[Si](C)(C)NC1=CC=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	2080.2	Semi standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,3TMS,isomer #1	C[Si](C)(C)NC1=CC=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	2018.4	Standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(N)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2094.1	Semi standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(N)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2129.7	Standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	1998.6	Semi standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	2110.3	Standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,3TMS,isomer #4	C[Si](C)(C)NC(CC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)O	2117.0	Semi standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,3TMS,isomer #4	C[Si](C)(C)NC(CC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)O	2119.9	Standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,3TMS,isomer #5	C[Si](C)(C)NC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2285.8	Semi standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,3TMS,isomer #5	C[Si](C)(C)NC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2136.5	Standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,4TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2042.6	Semi standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,4TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2129.7	Standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,4TMS,isomer #2	C[Si](C)(C)NC1=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2280.5	Semi standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,4TMS,isomer #2	C[Si](C)(C)NC1=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2133.6	Standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,4TMS,isomer #3	C[Si](C)(C)N(C1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	2283.6	Semi standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,4TMS,isomer #3	C[Si](C)(C)N(C1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	2264.0	Standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2312.4	Semi standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2250.4	Standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(N)C=C1	2177.7	Semi standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(N)C=C1)C(=O)O	2250.1	Semi standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=C(CC(N)C(=O)O)C=C1	2339.5	Semi standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(N)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	2432.1	Semi standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(N)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	2440.6	Standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	2488.9	Semi standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	2455.4	Standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	2605.5	Semi standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	2453.5	Standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(CC1=CC=C(N)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	2582.6	Semi standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(CC1=CC=C(N)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	2505.0	Standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C1=CC=C(CC(N)C(=O)O)C=C1)[Si](C)(C)C(C)(C)C	2545.5	Semi standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C1=CC=C(CC(N)C(=O)O)C=C1)[Si](C)(C)C(C)(C)C	2477.5	Standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	2738.7	Semi standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	2647.3	Standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(N)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2757.7	Semi standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(N)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2734.1	Standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2729.1	Semi standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2697.9	Standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	2803.0	Semi standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	2707.4	Standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2945.1	Semi standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2713.0	Standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	2928.4	Semi standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	2882.2	Standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3122.4	Semi standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2890.8	Standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3147.9	Semi standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	2956.9	Standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3346.9	Semi standard non polar	33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3110.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - L-2-Amino-3-(4-aminophenyl)propanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-4900000000-9718ec1fe4e078a09936	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-2-Amino-3-(4-aminophenyl)propanoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-05fu-6960000000-6728811c3d62131f265a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-2-Amino-3-(4-aminophenyl)propanoic acid 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 - L-2-Amino-3-(4-aminophenyl)propanoic acid 10V, Positive-QTOF	splash10-03ei-0900000000-20c053b6f14503b621bd	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-2-Amino-3-(4-aminophenyl)propanoic acid 20V, Positive-QTOF	splash10-014r-0900000000-e80331d178e47bd83f82	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-2-Amino-3-(4-aminophenyl)propanoic acid 40V, Positive-QTOF	splash10-0ar0-6900000000-a235cf860f410a59b8cb	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-2-Amino-3-(4-aminophenyl)propanoic acid 10V, Negative-QTOF	splash10-004i-0900000000-6a7c275a3a18065f45f7	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-2-Amino-3-(4-aminophenyl)propanoic acid 20V, Negative-QTOF	splash10-01t9-1900000000-991d14f2bda526f99e55	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-2-Amino-3-(4-aminophenyl)propanoic acid 40V, Negative-QTOF	splash10-0600-9700000000-f2ea7b1eeb13b8a7eddd	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-2-Amino-3-(4-aminophenyl)propanoic acid 10V, Negative-QTOF	splash10-00or-0900000000-578e3e3ccfe056f2d603	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-2-Amino-3-(4-aminophenyl)propanoic acid 20V, Negative-QTOF	splash10-014i-2900000000-a55a380a87542ab6e3dd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-2-Amino-3-(4-aminophenyl)propanoic acid 40V, Negative-QTOF	splash10-0006-9200000000-b89c7d411192995514a1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-2-Amino-3-(4-aminophenyl)propanoic acid 10V, Positive-QTOF	splash10-000i-0900000000-51c4b214b7325efb72a5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-2-Amino-3-(4-aminophenyl)propanoic acid 20V, Positive-QTOF	splash10-05n0-0900000000-024cdf911eb34bdb0fc5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-2-Amino-3-(4-aminophenyl)propanoic acid 40V, Positive-QTOF	splash10-066u-9600000000-3f643605b798082cdf2a	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB002252

KNApSAcK ID

Not Available

Chemspider ID

85880

KEGG Compound ID

Not Available

BioCyc ID

CPD-13483

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

95174

PDB ID

Not Available

ChEBI ID

143078

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for L-2-Amino-3-(4-aminophenyl)propanoic acid (HMDB0030397)

MOL for HMDB0030397 (L-2-Amino-3-(4-aminophenyl)propanoic acid)

3D MOL for HMDB0030397 (L-2-Amino-3-(4-aminophenyl)propanoic acid)

3D SDF for HMDB0030397 (L-2-Amino-3-(4-aminophenyl)propanoic acid)

3D-SDF for HMDB0030397 (L-2-Amino-3-(4-aminophenyl)propanoic acid)

PDB for HMDB0030397 (L-2-Amino-3-(4-aminophenyl)propanoic acid)

3D PDB for HMDB0030397 (L-2-Amino-3-(4-aminophenyl)propanoic acid)

SMILES for HMDB0030397 (L-2-Amino-3-(4-aminophenyl)propanoic acid)

INCHI for HMDB0030397 (L-2-Amino-3-(4-aminophenyl)propanoic acid)

Structure for HMDB0030397 (L-2-Amino-3-(4-aminophenyl)propanoic acid)

3D Structure for HMDB0030397 (L-2-Amino-3-(4-aminophenyl)propanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra