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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:03:17 UTC

Update Date

2022-03-07 02:54:02 UTC

HMDB ID

HMDB0034251

Secondary Accession Numbers

HMDB34251

Metabolite Identification

Common Name

N-Benzoylaspartic acid

Description

N-Benzoylaspartic acid, also known as N-benzoylaspartate, belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. N-Benzoylaspartic acid has been detected, but not quantified in, common peas (Pisum sativum) and pulses. This could make N-benzoylaspartic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N-Benzoylaspartic acid.

Structure

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

  Mrv0541 02241214282D          

 17 17  0  0  0  0            999 V2000
   -1.7846   -1.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710   -1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561   -1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710   -0.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561   -0.4132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696   -1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846   -1.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696   -2.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846   -0.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846    1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846    2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    2.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547    2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547    1.2367    0.0000 C   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
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034251

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H11NO5/c13-9(14)6-8(11(16)17)12-10(15)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,15)(H,13,14)(H,16,17)

> <INCHI_KEY>
DJLTZJGULPLVOA-UHFFFAOYSA-N

> <FORMULA>
C11H11NO5

> <MOLECULAR_WEIGHT>
237.2087

> <EXACT_MASS>
237.063722467

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
22.410591006840157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(phenylformamido)butanedioic acid

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
0.4524978166666668

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.246277723114845

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3659062862636175

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3515445803800348

> <JCHEM_POLAR_SURFACE_AREA>
103.69999999999999

> <JCHEM_REFRACTIVITY>
56.64700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(phenylformamido)butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -3.331  -3.078   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.999  -2.311   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.667  -3.078   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.665  -2.311   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.999  -0.771   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       0.665  -0.771   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.997  -3.078   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.331  -2.311   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.997  -4.618   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.997  -0.001   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.331  -0.771   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.997   1.539   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.331   2.309   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.331   3.849   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.997   4.618   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.662   3.849   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.662   2.309   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3    6    7                                                  
CONECT    5    2                                                            
CONECT    6    4   10                                                       
CONECT    7    4    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0034251
HETATM    1  O1  UNL     1      -4.558  -0.591  -0.605  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.001   0.528  -0.627  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.742   1.653  -0.975  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.586   0.734  -0.300  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.834  -0.490   0.130  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.442  -0.045   0.381  1.00  0.00           N  
HETATM    7  C4  UNL     1       0.647  -0.619  -0.273  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.427  -1.541  -1.099  1.00  0.00           O  
HETATM    9  C5  UNL     1       2.040  -0.232  -0.075  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.387   0.766   0.813  1.00  0.00           C  
HETATM   11  C7  UNL     1       3.696   1.099   0.973  1.00  0.00           C  
HETATM   12  C8  UNL     1       4.736   0.496   0.294  1.00  0.00           C  
HETATM   13  C9  UNL     1       4.374  -0.501  -0.591  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.063  -0.865  -0.779  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.337  -1.047   1.421  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.606  -1.059   2.455  1.00  0.00           O  
HETATM   17  O5  UNL     1      -3.601  -1.574   1.571  1.00  0.00           O  
HETATM   18  H1  UNL     1      -4.320   2.485  -1.398  1.00  0.00           H  
HETATM   19  H2  UNL     1      -2.027   1.228  -1.130  1.00  0.00           H  
HETATM   20  H3  UNL     1      -2.536   1.450   0.571  1.00  0.00           H  
HETATM   21  H4  UNL     1      -1.817  -1.297  -0.619  1.00  0.00           H  
HETATM   22  H5  UNL     1      -0.337   0.720   1.075  1.00  0.00           H  
HETATM   23  H6  UNL     1       1.575   1.259   1.364  1.00  0.00           H  
HETATM   24  H7  UNL     1       3.936   1.899   1.688  1.00  0.00           H  
HETATM   25  H8  UNL     1       5.776   0.757   0.417  1.00  0.00           H  
HETATM   26  H9  UNL     1       5.147  -1.016  -1.158  1.00  0.00           H  
HETATM   27  H10 UNL     1       2.780  -1.654  -1.480  1.00  0.00           H  
HETATM   28  H11 UNL     1      -3.840  -2.543   1.422  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   18
CONECT    4    5   19   20
CONECT    5    6   15   21
CONECT    6    7   22
CONECT    7    8    8    9
CONECT    9   10   10   14
CONECT   10   11   23
CONECT   11   12   12   24
CONECT   12   13   25
CONECT   13   14   14   26
CONECT   14   27
CONECT   15   16   16   17
CONECT   17   28
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Benzoylaspartate	Generator
2-{[hydroxy(phenyl)methylidene]amino}butanedioate	Generator

Chemical Formula

C₁₁H₁₁NO₅

Average Molecular Weight

237.2087

Monoisotopic Molecular Weight

237.063722467

IUPAC Name

2-(phenylformamido)butanedioic acid

Traditional Name

2-(phenylformamido)butanedioic acid

CAS Registry Number

4631-12-3

SMILES

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

InChI Identifier

InChI=1S/C11H11NO5/c13-9(14)6-8(11(16)17)12-10(15)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,15)(H,13,14)(H,16,17)

InChI Key

DJLTZJGULPLVOA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid 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

Aspartic acid and derivatives

Alternative Parents

Substituents

Aspartic acid or derivatives
Hippuric acid or derivatives
Hippuric acid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Benzamide
Benzoic acid or derivatives
Benzoyl
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034251)
Cytoplasm (HMDB: HMDB0034251)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034251)

Source

Exogenous

Exogenous (HMDB: HMDB0034251)

Food

Food (HMDB: HMDB0034251)

Pulse

Pea

Common pea (FooDB: FOOD00141)

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Fabaceae (HMDB: HMDB0034251)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034251)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	171 - 173 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	68220 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.33 g/L	ALOGPS
logP	0.5	ALOGPS
logP	0.45	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.37	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	103.7 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	56.65 m³·mol⁻¹	ChemAxon
Polarizability	22.41 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	155.915	31661259
DarkChem	[M-H]-	149.615	31661259
DeepCCS	[M+H]+	148.259	30932474
DeepCCS	[M-H]-	145.901	30932474
DeepCCS	[M-2H]-	179.809	30932474
DeepCCS	[M+Na]+	154.73	30932474
AllCCS	[M+H]+	152.0	32859911
AllCCS	[M+H-H2O]+	148.4	32859911
AllCCS	[M+NH4]+	155.4	32859911
AllCCS	[M+Na]+	156.4	32859911
AllCCS	[M-H]-	150.8	32859911
AllCCS	[M+Na-2H]-	151.0	32859911
AllCCS	[M+HCOO]-	151.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Benzoylaspartic acid	OC(=O)CC(NC(=O)C1=CC=CC=C1)C(O)=O	3428.3	Standard polar	33892256
N-Benzoylaspartic acid	OC(=O)CC(NC(=O)C1=CC=CC=C1)C(O)=O	1909.2	Standard non polar	33892256
N-Benzoylaspartic acid	OC(=O)CC(NC(=O)C1=CC=CC=C1)C(O)=O	2239.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Benzoylaspartic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)CC(NC(=O)C1=CC=CC=C1)C(=O)O	2248.5	Semi standard non polar	33892256
N-Benzoylaspartic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)C1=CC=CC=C1	2244.6	Semi standard non polar	33892256
N-Benzoylaspartic acid,1TMS,isomer #3	C[Si](C)(C)N(C(=O)C1=CC=CC=C1)C(CC(=O)O)C(=O)O	2191.0	Semi standard non polar	33892256
N-Benzoylaspartic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC(NC(=O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C	2227.8	Semi standard non polar	33892256
N-Benzoylaspartic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	2187.4	Semi standard non polar	33892256
N-Benzoylaspartic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	2193.3	Semi standard non polar	33892256
N-Benzoylaspartic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	2203.3	Semi standard non polar	33892256
N-Benzoylaspartic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	2166.9	Standard non polar	33892256
N-Benzoylaspartic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)C1=CC=CC=C1)C(=O)O	2498.5	Semi standard non polar	33892256
N-Benzoylaspartic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)C1=CC=CC=C1	2487.5	Semi standard non polar	33892256
N-Benzoylaspartic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1)C(CC(=O)O)C(=O)O	2432.7	Semi standard non polar	33892256
N-Benzoylaspartic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	2678.4	Semi standard non polar	33892256
N-Benzoylaspartic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2682.2	Semi standard non polar	33892256
N-Benzoylaspartic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2664.4	Semi standard non polar	33892256
N-Benzoylaspartic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2851.4	Semi standard non polar	33892256
N-Benzoylaspartic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2737.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Benzoylaspartic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-1900000000-68e992d21116c33d23df	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Benzoylaspartic acid GC-MS (2 TMS) - 70eV, Positive	splash10-0a4i-7952000000-37a8c69a3a58dc15f1b3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Benzoylaspartic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Benzoylaspartic 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 - N-Benzoylaspartic acid 10V, Positive-QTOF	splash10-00di-0290000000-1bd906635fb735518b9b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Benzoylaspartic acid 20V, Positive-QTOF	splash10-00fu-1920000000-770657f75843042da2bb	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Benzoylaspartic acid 40V, Positive-QTOF	splash10-00fs-9800000000-5e9c3223353661692039	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Benzoylaspartic acid 10V, Negative-QTOF	splash10-00ku-0690000000-5832b19f9beea8a19e50	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Benzoylaspartic acid 20V, Negative-QTOF	splash10-00rf-2940000000-9db382c3d66e6874fafd	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Benzoylaspartic acid 40V, Negative-QTOF	splash10-0096-9400000000-35c64ed92335c72f7e6c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Benzoylaspartic acid 10V, Positive-QTOF	splash10-0a4i-0920000000-7c1bbd60ab5ddc3821ee	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Benzoylaspartic acid 20V, Positive-QTOF	splash10-0a4i-0900000000-a22730d137932e04d984	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Benzoylaspartic acid 40V, Positive-QTOF	splash10-0a6r-7900000000-002a1ca355e69c87e057	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Benzoylaspartic acid 10V, Negative-QTOF	splash10-00dl-2920000000-37522f325cffc5156707	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Benzoylaspartic acid 20V, Negative-QTOF	splash10-00dl-9500000000-f7c8ec8085b8cdb20c2b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Benzoylaspartic acid 40V, Negative-QTOF	splash10-006x-9000000000-f3929bb6fa5f619a4bd0	2021-09-25	Wishart 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

FDB012566

KNApSAcK ID

Not Available

Chemspider ID

86355

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

95664

PDB ID

Not Available

ChEBI ID

169334

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1841431

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 N-Benzoylaspartic acid (HMDB0034251)

MOL for HMDB0034251 (N-Benzoylaspartic acid)

3D MOL for HMDB0034251 (N-Benzoylaspartic acid)

3D SDF for HMDB0034251 (N-Benzoylaspartic acid)

3D-SDF for HMDB0034251 (N-Benzoylaspartic acid)

PDB for HMDB0034251 (N-Benzoylaspartic acid)

3D PDB for HMDB0034251 (N-Benzoylaspartic acid)

SMILES for HMDB0034251 (N-Benzoylaspartic acid)

INCHI for HMDB0034251 (N-Benzoylaspartic acid)

Structure for HMDB0034251 (N-Benzoylaspartic acid)

3D Structure for HMDB0034251 (N-Benzoylaspartic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra