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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:53:44 UTC

Update Date

2021-09-26 23:12:05 UTC

HMDB ID

HMDB0256443

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Amino-2-hydroxy-4-phenylbutanoic acid

Description

3-amino-2-hydroxy-4-phenylbutanoic acid belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Based on a literature review very few articles have been published on 3-amino-2-hydroxy-4-phenylbutanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-amino-2-hydroxy-4-phenylbutanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Amino-2-hydroxy-4-phenylbutanoic acid 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


  Mrv1533004171500482D          

 14 14  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    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
   -2.8579   -1.6500    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256443

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO3/c11-8(9(12)10(13)14)6-7-4-2-1-3-5-7/h1-5,8-9,12H,6,11H2,(H,13,14)

> <INCHI_KEY>
LDSJMFGYNFIFRK-UHFFFAOYSA-N

> <FORMULA>
C10H13NO3

> <MOLECULAR_WEIGHT>
195.218

> <EXACT_MASS>
195.089543283

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
19.79762662815424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-amino-2-hydroxy-4-phenylbutanoic acid

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
-1.8164518263700506

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.689886497486214

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4698187672246186

> <JCHEM_PKA_STRONGEST_BASIC>
9.539829710096315

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
51.0788

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-2-hydroxy-4-phenylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    2   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0256443
HETATM    1  N1  UNL     1      -2.013  -1.995  -1.438  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.282  -1.212  -0.408  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.106  -1.123  -0.851  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.092  -0.420  -0.058  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.326   0.917  -0.311  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.248   1.660   0.399  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.978   1.083   1.402  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.769  -0.248   1.679  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.843  -0.969   0.956  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.054   0.078  -0.338  1.00  0.00           C  
HETATM   11  O1  UNL     1      -2.021   0.698  -1.581  1.00  0.00           O  
HETATM   12  C10 UNL     1      -1.682   0.940   0.790  1.00  0.00           C  
HETATM   13  O2  UNL     1      -1.611   0.419   1.930  1.00  0.00           O  
HETATM   14  O3  UNL     1      -1.419   2.272   0.612  1.00  0.00           O  
HETATM   15  H1  UNL     1      -2.082  -1.346  -2.255  1.00  0.00           H  
HETATM   16  H2  UNL     1      -1.344  -2.748  -1.731  1.00  0.00           H  
HETATM   17  H3  UNL     1      -1.473  -1.756   0.533  1.00  0.00           H  
HETATM   18  H4  UNL     1       0.524  -2.154  -1.062  1.00  0.00           H  
HETATM   19  H5  UNL     1       0.104  -0.655  -1.884  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.787   1.458  -1.094  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.435   2.717   0.201  1.00  0.00           H  
HETATM   22  H8  UNL     1       3.705   1.668   1.962  1.00  0.00           H  
HETATM   23  H9  UNL     1       3.341  -0.717   2.470  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.700  -2.003   1.193  1.00  0.00           H  
HETATM   25  H11 UNL     1      -3.136  -0.232  -0.124  1.00  0.00           H  
HETATM   26  H12 UNL     1      -2.897   0.631  -2.021  1.00  0.00           H  
HETATM   27  H13 UNL     1      -1.944   3.037   1.027  1.00  0.00           H  
CONECT    1    2   15   16
CONECT    2    3   10   17
CONECT    3    4   18   19
CONECT    4    5    5    9
CONECT    5    6   20
CONECT    6    7    7   21
CONECT    7    8   22
CONECT    8    9    9   23
CONECT    9   24
CONECT   10   11   12   25
CONECT   11   26
CONECT   12   13   13   14
CONECT   14   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Amino-2-hydroxy-4-phenylbutanoate	Generator
3-amino-2-Hydroxy-4-phenylbutanoic acid, (S-(r,s))-isomer	MeSH
3-amino-2-Hydroxy-4-phenylbutyric acid	MeSH
3-amino-2-Hydroxy-4-phenylbutanoic acid, (R-(r,r))-isomer	MeSH
3-amino-2-Hydroxy-4-phenylbutanoic acid, (S-(r,r))-isomer	MeSH
Allophenylnorstatine	MeSH
3-amino-2-Hydroxy-4-phenylbutanoic acid	MeSH
3-amino-2-Hydroxy-4-phenylbutanoic acid, (R-(r,s))-isomer	MeSH

Chemical Formula

C₁₀H₁₃NO₃

Average Molecular Weight

195.218

Monoisotopic Molecular Weight

195.089543283

IUPAC Name

3-amino-2-hydroxy-4-phenylbutanoic acid

Traditional Name

3-amino-2-hydroxy-4-phenylbutanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C10H13NO3/c11-8(9(12)10(13)14)6-7-4-2-1-3-5-7/h1-5,8-9,12H,6,11H2,(H,13,14)

InChI Key

LDSJMFGYNFIFRK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Beta amino acids and derivatives

Alternative Parents

Substituents

Beta amino acid or derivatives
Amphetamine or derivatives
Amino fatty acid
Hydroxy fatty acid
Aralkylamine
Alpha-hydroxy acid
Monocyclic benzene moiety
Hydroxy acid
Monosaccharide
Benzenoid
Fatty acyl
Amino acid
Secondary alcohol
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Primary aliphatic amine
Organic oxide
Amine
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Alcohol
Primary amine
Organonitrogen compound
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	-1.6	ALOGPS
logP	-1.8	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	3.47	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	83.55 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	51.08 m³·mol⁻¹	ChemAxon
Polarizability	19.8 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
DeepCCS	[M+H]+	137.5	30932474
DeepCCS	[M-H]-	133.673	30932474
DeepCCS	[M-2H]-	171.19	30932474
DeepCCS	[M+Na]+	146.729	30932474
AllCCS	[M+H]+	144.9	32859911
AllCCS	[M+H-H2O]+	140.8	32859911
AllCCS	[M+NH4]+	148.7	32859911
AllCCS	[M+Na]+	149.8	32859911
AllCCS	[M-H]-	143.0	32859911
AllCCS	[M+Na-2H]-	143.7	32859911
AllCCS	[M+HCOO]-	144.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Amino-2-hydroxy-4-phenylbutanoic acid	NC(CC1=CC=CC=C1)C(O)C(O)=O	3093.4	Standard polar	33892256
3-Amino-2-hydroxy-4-phenylbutanoic acid	NC(CC1=CC=CC=C1)C(O)C(O)=O	1732.6	Standard non polar	33892256
3-Amino-2-hydroxy-4-phenylbutanoic acid	NC(CC1=CC=CC=C1)C(O)C(O)=O	1931.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Amino-2-hydroxy-4-phenylbutanoic acid,3TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=CC=C1)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1828.5	Semi standard non polar	33892256
3-Amino-2-hydroxy-4-phenylbutanoic acid,3TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=CC=C1)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1947.6	Standard non polar	33892256
3-Amino-2-hydroxy-4-phenylbutanoic acid,3TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=CC=C1)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2127.4	Standard polar	33892256
3-Amino-2-hydroxy-4-phenylbutanoic acid,3TMS,isomer #2	C[Si](C)(C)OC(C(=O)O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	2022.9	Semi standard non polar	33892256
3-Amino-2-hydroxy-4-phenylbutanoic acid,3TMS,isomer #2	C[Si](C)(C)OC(C(=O)O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	2002.0	Standard non polar	33892256
3-Amino-2-hydroxy-4-phenylbutanoic acid,3TMS,isomer #2	C[Si](C)(C)OC(C(=O)O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	2268.7	Standard polar	33892256
3-Amino-2-hydroxy-4-phenylbutanoic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	2031.3	Semi standard non polar	33892256
3-Amino-2-hydroxy-4-phenylbutanoic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	1983.3	Standard non polar	33892256
3-Amino-2-hydroxy-4-phenylbutanoic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	2271.0	Standard polar	33892256
3-Amino-2-hydroxy-4-phenylbutanoic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	2073.3	Semi standard non polar	33892256
3-Amino-2-hydroxy-4-phenylbutanoic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	2071.5	Standard non polar	33892256
3-Amino-2-hydroxy-4-phenylbutanoic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	2138.2	Standard polar	33892256
3-Amino-2-hydroxy-4-phenylbutanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=CC=C1)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2481.6	Semi standard non polar	33892256
3-Amino-2-hydroxy-4-phenylbutanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=CC=C1)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2528.5	Standard non polar	33892256
3-Amino-2-hydroxy-4-phenylbutanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=CC=C1)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2516.9	Standard polar	33892256
3-Amino-2-hydroxy-4-phenylbutanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(C(=O)O)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2697.5	Semi standard non polar	33892256
3-Amino-2-hydroxy-4-phenylbutanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(C(=O)O)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2578.0	Standard non polar	33892256
3-Amino-2-hydroxy-4-phenylbutanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(C(=O)O)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2573.6	Standard polar	33892256
3-Amino-2-hydroxy-4-phenylbutanoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2681.6	Semi standard non polar	33892256
3-Amino-2-hydroxy-4-phenylbutanoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2580.6	Standard non polar	33892256
3-Amino-2-hydroxy-4-phenylbutanoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2573.7	Standard polar	33892256
3-Amino-2-hydroxy-4-phenylbutanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2879.9	Semi standard non polar	33892256
3-Amino-2-hydroxy-4-phenylbutanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2807.6	Standard non polar	33892256
3-Amino-2-hydroxy-4-phenylbutanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2548.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Amino-2-hydroxy-4-phenylbutanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-05bf-9400000000-76518d061fbce4c809b8	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Amino-2-hydroxy-4-phenylbutanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Amino-2-hydroxy-4-phenylbutanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Amino-2-hydroxy-4-phenylbutanoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Amino-2-hydroxy-4-phenylbutanoic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Amino-2-hydroxy-4-phenylbutanoic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Amino-2-hydroxy-4-phenylbutanoic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Amino-2-hydroxy-4-phenylbutanoic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Amino-2-hydroxy-4-phenylbutanoic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Amino-2-hydroxy-4-phenylbutanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Amino-2-hydroxy-4-phenylbutanoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Amino-2-hydroxy-4-phenylbutanoic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Amino-2-hydroxy-4-phenylbutanoic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Amino-2-hydroxy-4-phenylbutanoic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Amino-2-hydroxy-4-phenylbutanoic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Amino-2-hydroxy-4-phenylbutanoic acid GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	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

111212

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

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 3-Amino-2-hydroxy-4-phenylbutanoic acid (HMDB0256443)

MOL for HMDB0256443 (3-Amino-2-hydroxy-4-phenylbutanoic acid)

3D MOL for HMDB0256443 (3-Amino-2-hydroxy-4-phenylbutanoic acid)

3D SDF for HMDB0256443 (3-Amino-2-hydroxy-4-phenylbutanoic acid)

3D-SDF for HMDB0256443 (3-Amino-2-hydroxy-4-phenylbutanoic acid)

PDB for HMDB0256443 (3-Amino-2-hydroxy-4-phenylbutanoic acid)

3D PDB for HMDB0256443 (3-Amino-2-hydroxy-4-phenylbutanoic acid)

SMILES for HMDB0256443 (3-Amino-2-hydroxy-4-phenylbutanoic acid)

INCHI for HMDB0256443 (3-Amino-2-hydroxy-4-phenylbutanoic acid)

Structure for HMDB0256443 (3-Amino-2-hydroxy-4-phenylbutanoic acid)

3D Structure for HMDB0256443 (3-Amino-2-hydroxy-4-phenylbutanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra