Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:58:37 UTC

Update Date

2022-03-07 02:56:13 UTC

HMDB ID

HMDB0039495

Secondary Accession Numbers

HMDB39495

Metabolite Identification

Common Name

2-(Malonylamino)benzoic acid

Description

2-(Malonylamino)benzoic acid belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. 2-(Malonylamino)benzoic acid has been detected, but not quantified in, nuts. This could make 2-(malonylamino)benzoic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-(Malonylamino)benzoic acid.

Structure

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


  Mrv0541 02241218202D          

 16 16  0  0  0  0            999 V2000
    0.4006   -0.6016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203   -1.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203   -1.8054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0426   -0.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847   -1.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070   -0.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070    0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847    0.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0426    0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203    0.6016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203    1.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0426    0.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649    1.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649    1.8054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203    1.8054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070    0.6016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039495

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CC(=O)NC1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H9NO5/c12-8(5-9(13)14)11-7-4-2-1-3-6(7)10(15)16/h1-4H,5H2,(H,11,12)(H,13,14)(H,15,16)

> <INCHI_KEY>
ZDSSCYCDBASEJQ-UHFFFAOYSA-N

> <FORMULA>
C10H9NO5

> <MOLECULAR_WEIGHT>
223.1822

> <EXACT_MASS>
223.048072403

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
20.376748585669453

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-carboxyacetamido)benzoic acid

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
1.4107675373333333

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.189806571049587

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.185358683446645

> <JCHEM_PKA_STRONGEST_BASIC>
-7.883640938554963

> <JCHEM_POLAR_SURFACE_AREA>
103.7

> <JCHEM_REFRACTIVITY>
54.52130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-malonylanthranilic 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       0.748  -1.123   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.598  -1.872   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.598  -3.370   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.946  -1.123   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.145  -1.872   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.493  -1.123   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.493   0.374   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.145   1.123   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.946   0.374   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -0.598   1.123   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       0.598   1.872   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.946   1.123   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.294   1.872   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.294   3.370   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.598   3.370   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.493   1.123   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    4    8   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13                                                            
CONECT   15   11                                                            
CONECT   16   13                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(Malonylamino)benzoate	Generator
2-[(2-Carboxyacetyl)amino]benzenecarboxylic acid	HMDB
2-[(Carboxyacetyl)amino]benzoic acid, 9ci	HMDB
N-Malonylanthranilic acid	HMDB
N-Malonylanthranilate	Generator

Chemical Formula

C₁₀H₉NO₅

Average Molecular Weight

223.1822

Monoisotopic Molecular Weight

223.048072403

IUPAC Name

2-(2-carboxyacetamido)benzoic acid

Traditional Name

N-malonylanthranilic acid

CAS Registry Number

53947-84-5

SMILES

OC(=O)CC(=O)NC1=CC=CC=C1C(O)=O

InChI Identifier

InChI=1S/C10H9NO5/c12-8(5-9(13)14)11-7-4-2-1-3-6(7)10(15)16/h1-4H,5H2,(H,11,12)(H,13,14)(H,15,16)

InChI Key

ZDSSCYCDBASEJQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Acylaminobenzoic acid and derivatives

Alternative Parents

Substituents

Acylaminobenzoic acid or derivatives
Benzoic acid
Anilide
Benzoyl
N-arylamide
Dicarboxylic acid or derivatives
1,3-dicarbonyl compound
Vinylogous amide
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Carboxylic acid
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

dicarboxylic acid monoamide (CHEBI:52430 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039495)
Cytoplasm (HMDB: HMDB0039495)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039495)

Source

Exogenous

Exogenous (HMDB: HMDB0039495)

Food

Food (HMDB: HMDB0039495)

Nut

Nuts (FooDB: FOOD00869)

Endogenous

Plant

Plant (HMDB: HMDB0039495)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039495)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	190 - 192 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2853 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	1.34 g/L	ALOGPS
logP	0.26	ALOGPS
logP	1.41	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	3.19	ChemAxon
pKa (Strongest Basic)	-7.9	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	4	ChemAxon
Refractivity	54.52 m³·mol⁻¹	ChemAxon
Polarizability	20.38 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]+	150.361	31661259
DarkChem	[M-H]-	143.589	31661259
DeepCCS	[M+H]+	144.028	30932474
DeepCCS	[M-H]-	141.67	30932474
DeepCCS	[M-2H]-	176.754	30932474
DeepCCS	[M+Na]+	151.355	30932474
AllCCS	[M+H]+	148.0	32859911
AllCCS	[M+H-H2O]+	144.2	32859911
AllCCS	[M+NH4]+	151.5	32859911
AllCCS	[M+Na]+	152.5	32859911
AllCCS	[M-H]-	145.7	32859911
AllCCS	[M+Na-2H]-	146.0	32859911
AllCCS	[M+HCOO]-	146.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.54 minutes	32390414
Predicted by Siyang on May 30, 2022	10.3781 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.51 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	144.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1182.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	286.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	73.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	167.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	58.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	276.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	412.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	139.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	655.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	164.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1065.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	225.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	232.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	558.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	214.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	308.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(Malonylamino)benzoic acid	OC(=O)CC(=O)NC1=CC=CC=C1C(O)=O	3742.3	Standard polar	33892256
2-(Malonylamino)benzoic acid	OC(=O)CC(=O)NC1=CC=CC=C1C(O)=O	1967.1	Standard non polar	33892256
2-(Malonylamino)benzoic acid	OC(=O)CC(=O)NC1=CC=CC=C1C(O)=O	2166.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-(Malonylamino)benzoic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)CC(=O)NC1=CC=CC=C1C(=O)O	2141.2	Semi standard non polar	33892256
2-(Malonylamino)benzoic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC=CC=C1NC(=O)CC(=O)O	2115.3	Semi standard non polar	33892256
2-(Malonylamino)benzoic acid,1TMS,isomer #3	C[Si](C)(C)N(C(=O)CC(=O)O)C1=CC=CC=C1C(=O)O	2080.1	Semi standard non polar	33892256
2-(Malonylamino)benzoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC(=O)NC1=CC=CC=C1C(=O)O[Si](C)(C)C	2148.2	Semi standard non polar	33892256
2-(Malonylamino)benzoic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CC(=O)N(C1=CC=CC=C1C(=O)O)[Si](C)(C)C	2075.3	Semi standard non polar	33892256
2-(Malonylamino)benzoic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC=CC=C1N(C(=O)CC(=O)O)[Si](C)(C)C	2059.3	Semi standard non polar	33892256
2-(Malonylamino)benzoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CC(=O)N(C1=CC=CC=C1C(=O)O[Si](C)(C)C)[Si](C)(C)C	2090.2	Semi standard non polar	33892256
2-(Malonylamino)benzoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CC(=O)N(C1=CC=CC=C1C(=O)O[Si](C)(C)C)[Si](C)(C)C	2105.6	Standard non polar	33892256
2-(Malonylamino)benzoic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)NC1=CC=CC=C1C(=O)O	2392.4	Semi standard non polar	33892256
2-(Malonylamino)benzoic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1NC(=O)CC(=O)O	2372.5	Semi standard non polar	33892256
2-(Malonylamino)benzoic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)CC(=O)O)C1=CC=CC=C1C(=O)O	2304.7	Semi standard non polar	33892256
2-(Malonylamino)benzoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)NC1=CC=CC=C1C(=O)O[Si](C)(C)C(C)(C)C	2608.8	Semi standard non polar	33892256
2-(Malonylamino)benzoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)N(C1=CC=CC=C1C(=O)O)[Si](C)(C)C(C)(C)C	2536.1	Semi standard non polar	33892256
2-(Malonylamino)benzoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1N(C(=O)CC(=O)O)[Si](C)(C)C(C)(C)C	2514.8	Semi standard non polar	33892256
2-(Malonylamino)benzoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)N(C1=CC=CC=C1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2718.7	Semi standard non polar	33892256
2-(Malonylamino)benzoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)N(C1=CC=CC=C1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2607.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(Malonylamino)benzoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-5920000000-6a0a26330b4c8bcc2ebc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(Malonylamino)benzoic acid GC-MS (2 TMS) - 70eV, Positive	splash10-00dr-9482000000-eda068a249e4625331c7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(Malonylamino)benzoic 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 - 2-(Malonylamino)benzoic acid 10V, Positive-QTOF	splash10-000i-0960000000-64fc6a5f8ba7bfb3e1dd	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Malonylamino)benzoic acid 20V, Positive-QTOF	splash10-000i-2910000000-668a44cbbfe2e1449c00	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Malonylamino)benzoic acid 40V, Positive-QTOF	splash10-0f76-9600000000-e12348a5340ec3d99efd	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Malonylamino)benzoic acid 10V, Negative-QTOF	splash10-00b9-1940000000-04d3622576af0a7f7b06	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Malonylamino)benzoic acid 20V, Negative-QTOF	splash10-003r-2900000000-a94870c3ff32cbae86d0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Malonylamino)benzoic acid 40V, Negative-QTOF	splash10-0006-9600000000-abe669f5090a3f2199ee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Malonylamino)benzoic acid 10V, Negative-QTOF	splash10-0006-9400000000-a856f2b65e16f5a0d8df	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Malonylamino)benzoic acid 20V, Negative-QTOF	splash10-052f-9100000000-7bfc27d77c9c2919404b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Malonylamino)benzoic acid 40V, Negative-QTOF	splash10-0006-9300000000-67e8c072fff4814f1d3c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Malonylamino)benzoic acid 10V, Positive-QTOF	splash10-00di-0900000000-dfbfe9e3c1ad855f375f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Malonylamino)benzoic acid 20V, Positive-QTOF	splash10-00di-0900000000-2a84382389cb76e37ea5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Malonylamino)benzoic acid 40V, Positive-QTOF	splash10-00dl-6900000000-95b9e07d602c6bc2cc89	2021-09-22	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

439922

PDB ID

Not Available

ChEBI ID

52430

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1877761

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 2-(Malonylamino)benzoic acid (HMDB0039495)

MOL for HMDB0039495 (2-(Malonylamino)benzoic acid)

3D MOL for HMDB0039495 (2-(Malonylamino)benzoic acid)

3D SDF for HMDB0039495 (2-(Malonylamino)benzoic acid)

3D-SDF for HMDB0039495 (2-(Malonylamino)benzoic acid)

PDB for HMDB0039495 (2-(Malonylamino)benzoic acid)

3D PDB for HMDB0039495 (2-(Malonylamino)benzoic acid)

SMILES for HMDB0039495 (2-(Malonylamino)benzoic acid)

INCHI for HMDB0039495 (2-(Malonylamino)benzoic acid)

Structure for HMDB0039495 (2-(Malonylamino)benzoic acid)

3D Structure for HMDB0039495 (2-(Malonylamino)benzoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra