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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:26:01 UTC

Update Date

2021-09-26 23:08:06 UTC

HMDB ID

HMDB0254239

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid

Description

4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic 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). Based on a literature review very few articles have been published on 4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-[(s)-amino(carboxy)methyl]-3-methylbenzoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic 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

  Mrv1652309112115262D          

 15 15  0  0  0  0            999 V2000
    0.7145    2.0625    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   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
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   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
  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
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254239

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO4/c1-5-4-6(9(12)13)2-3-7(5)8(11)10(14)15/h2-4,8H,11H2,1H3,(H,12,13)(H,14,15)

> <INCHI_KEY>
SGIKDIUCJAUSRD-UHFFFAOYSA-N

> <FORMULA>
C10H11NO4

> <MOLECULAR_WEIGHT>
209.201

> <EXACT_MASS>
209.068807838

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
20.40341547338922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[amino(carboxy)methyl]-3-methylbenzoic acid

> <ALOGPS_LOGP>
-2.56

> <JCHEM_LOGP>
-1.3637262508175387

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.9021451415425252

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5431830751262683

> <JCHEM_PKA_STRONGEST_BASIC>
8.663254981151173

> <JCHEM_POLAR_SURFACE_AREA>
100.61999999999999

> <JCHEM_REFRACTIVITY>
52.6587

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[amino(carboxy)methyl]-3-methylbenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   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       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       4.001   3.850   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    3   12   15                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   11                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0254239
HETATM    1  C1  UNL     1      -0.201   1.163   1.997  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.274   0.433   0.820  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.599   0.699   0.424  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.174   0.031  -0.628  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.535   0.261  -1.084  1.00  0.00           C  
HETATM    6  O1  UNL     1       4.016  -0.362  -2.037  1.00  0.00           O  
HETATM    7  O2  UNL     1       4.340   1.211  -0.440  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.416  -0.910  -1.287  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.133  -1.161  -0.898  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.495  -0.501   0.170  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.913  -0.808   0.459  1.00  0.00           C  
HETATM   12  N1  UNL     1      -2.375  -1.774  -0.529  1.00  0.00           N  
HETATM   13  C10 UNL     1      -2.850   0.317   0.433  1.00  0.00           C  
HETATM   14  O3  UNL     1      -2.928   1.271   1.219  1.00  0.00           O  
HETATM   15  O4  UNL     1      -3.830   0.388  -0.606  1.00  0.00           O  
HETATM   16  H1  UNL     1       0.730   1.329   2.661  1.00  0.00           H  
HETATM   17  H2  UNL     1      -0.542   2.190   1.802  1.00  0.00           H  
HETATM   18  H3  UNL     1      -0.878   0.571   2.651  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.186   1.433   0.941  1.00  0.00           H  
HETATM   20  H5  UNL     1       4.045   2.181  -0.517  1.00  0.00           H  
HETATM   21  H6  UNL     1       1.866  -1.461  -2.141  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.429  -1.917  -1.452  1.00  0.00           H  
HETATM   23  H8  UNL     1      -1.963  -1.346   1.449  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.346  -1.309  -1.452  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.982  -2.705  -0.450  1.00  0.00           H  
HETATM   26  H11 UNL     1      -3.583   0.777  -1.504  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3   10
CONECT    3    4   19
CONECT    4    5    8    8
CONECT    5    6    6    7
CONECT    7   20
CONECT    8    9   21
CONECT    9   10   10   22
CONECT   10   11
CONECT   11   12   13   23
CONECT   12   24   25
CONECT   13   14   14   15
CONECT   15   26
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-[(S)-Amino(carboxy)methyl]-3-methylbenzoate	Generator

Chemical Formula

C₁₀H₁₁NO₄

Average Molecular Weight

209.201

Monoisotopic Molecular Weight

209.068807838

IUPAC Name

4-[amino(carboxy)methyl]-3-methylbenzoic acid

Traditional Name

4-[amino(carboxy)methyl]-3-methylbenzoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C10H11NO4/c1-5-4-6(9(12)13)2-3-7(5)8(11)10(14)15/h2-4,8H,11H2,1H3,(H,12,13)(H,14,15)

InChI Key

SGIKDIUCJAUSRD-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
Benzoic acid or derivatives
Benzoic acid
Benzoyl
Toluene
Aralkylamine
Benzenoid
Monocyclic benzene moiety
Amino acid
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Organic oxide
Organic oxygen compound
Amine
Hydrocarbon derivative
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)

Source

Exogenous

Exogenous (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	-2.6	ALOGPS
logP	-1.4	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	1.54	ChemAxon
pKa (Strongest Basic)	8.66	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	100.62 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	52.66 m³·mol⁻¹	ChemAxon
Polarizability	20.4 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]+	144.861	30932474
DeepCCS	[M-H]-	142.465	30932474
DeepCCS	[M-2H]-	176.124	30932474
DeepCCS	[M+Na]+	150.92	30932474
AllCCS	[M+H]+	146.5	32859911
AllCCS	[M+H-H2O]+	142.5	32859911
AllCCS	[M+NH4]+	150.2	32859911
AllCCS	[M+Na]+	151.3	32859911
AllCCS	[M-H]-	144.6	32859911
AllCCS	[M+Na-2H]-	145.1	32859911
AllCCS	[M+HCOO]-	145.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid	CC1=C(C=CC(=C1)C(O)=O)C(N)C(O)=O	2882.9	Standard polar	33892256
4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid	CC1=C(C=CC(=C1)C(O)=O)C(N)C(O)=O	1829.0	Standard non polar	33892256
4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid	CC1=C(C=CC(=C1)C(O)=O)C(N)C(O)=O	2211.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid,3TMS,isomer #1	CC1=CC(C(=O)O[Si](C)(C)C)=CC=C1C(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2049.2	Semi standard non polar	33892256
4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid,3TMS,isomer #1	CC1=CC(C(=O)O[Si](C)(C)C)=CC=C1C(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2110.3	Standard non polar	33892256
4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid,3TMS,isomer #1	CC1=CC(C(=O)O[Si](C)(C)C)=CC=C1C(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2298.8	Standard polar	33892256
4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid,3TMS,isomer #2	CC1=CC(C(=O)O[Si](C)(C)C)=CC=C1C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2166.5	Semi standard non polar	33892256
4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid,3TMS,isomer #2	CC1=CC(C(=O)O[Si](C)(C)C)=CC=C1C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2215.9	Standard non polar	33892256
4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid,3TMS,isomer #2	CC1=CC(C(=O)O[Si](C)(C)C)=CC=C1C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2426.7	Standard polar	33892256
4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid,3TMS,isomer #3	CC1=CC(C(=O)O)=CC=C1C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2179.8	Semi standard non polar	33892256
4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid,3TMS,isomer #3	CC1=CC(C(=O)O)=CC=C1C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2267.3	Standard non polar	33892256
4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid,3TMS,isomer #3	CC1=CC(C(=O)O)=CC=C1C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2400.7	Standard polar	33892256
4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid,4TMS,isomer #1	CC1=CC(C(=O)O[Si](C)(C)C)=CC=C1C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2180.0	Semi standard non polar	33892256
4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid,4TMS,isomer #1	CC1=CC(C(=O)O[Si](C)(C)C)=CC=C1C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2248.6	Standard non polar	33892256
4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid,4TMS,isomer #1	CC1=CC(C(=O)O[Si](C)(C)C)=CC=C1C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2246.1	Standard polar	33892256
4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid,3TBDMS,isomer #1	CC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1C(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2755.8	Semi standard non polar	33892256
4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid,3TBDMS,isomer #1	CC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1C(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2714.9	Standard non polar	33892256
4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid,3TBDMS,isomer #1	CC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1C(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2682.5	Standard polar	33892256
4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid,3TBDMS,isomer #2	CC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2890.1	Semi standard non polar	33892256
4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid,3TBDMS,isomer #2	CC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2765.0	Standard non polar	33892256
4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid,3TBDMS,isomer #2	CC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2719.9	Standard polar	33892256
4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid,3TBDMS,isomer #3	CC1=CC(C(=O)O)=CC=C1C(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	2876.6	Semi standard non polar	33892256
4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid,3TBDMS,isomer #3	CC1=CC(C(=O)O)=CC=C1C(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	2848.8	Standard non polar	33892256
4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid,3TBDMS,isomer #3	CC1=CC(C(=O)O)=CC=C1C(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	2704.7	Standard polar	33892256
4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid,4TBDMS,isomer #1	CC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1C(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	3063.8	Semi standard non polar	33892256
4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid,4TBDMS,isomer #1	CC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1C(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	2983.6	Standard non polar	33892256
4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid,4TBDMS,isomer #1	CC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1C(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	2681.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-03xr-2900000000-9dd7199ee15fe1c301c0	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-04	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 - 4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid 10V, Positive-QTOF	splash10-03dl-0950000000-0756823e8cc6007028f2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid 20V, Positive-QTOF	splash10-0002-0900000000-366168680e5a6759a4b6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid 40V, Positive-QTOF	splash10-0006-9400000000-2f750a025c8930cd7fed	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid 10V, Negative-QTOF	splash10-0a4i-0980000000-51993a1b42990abe393c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid 20V, Negative-QTOF	splash10-096u-5930000000-a1c482d1425445e48546	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid 40V, Negative-QTOF	splash10-0006-9500000000-cff5a636c83e57572169	2021-10-12	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	¹³C NMR Spectrum (1D, 300 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, 400 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, 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	¹³C NMR Spectrum (1D, 600 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	¹H NMR Spectrum (1D, 700 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, 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	¹³C NMR Spectrum (1D, 900 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

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

3153650

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3931705

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 4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid (HMDB0254239)

MOL for HMDB0254239 (4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid)

3D MOL for HMDB0254239 (4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid)

3D SDF for HMDB0254239 (4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid)

3D-SDF for HMDB0254239 (4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid)

PDB for HMDB0254239 (4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid)

3D PDB for HMDB0254239 (4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid)

SMILES for HMDB0254239 (4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid)

INCHI for HMDB0254239 (4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid)

Structure for HMDB0254239 (4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid)

3D Structure for HMDB0254239 (4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra