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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2006-08-13 10:37:45 UTC

Update Date

2023-02-21 17:16:54 UTC

HMDB ID

HMDB0004089

Secondary Accession Numbers

HMDB04089

Metabolite Identification

Common Name

Formylanthranilic acid

Description

Formylanthranilic acid, also known as N-formylanthranilate or 2-(formylamino)-benzoate, belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group. Formylanthranilic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). An amidobenzoic acid consisting of anthranilic acid carrying an N-formyl group. Formylanthranilic acid exists in all living species, ranging from bacteria to humans. Within humans, formylanthranilic acid participates in a number of enzymatic reactions. In particular, formylanthranilic acid and L-alanine can be biosynthesized from n'-formylkynurenine through its interaction with the enzyme kynureninase. In addition, formylanthranilic acid can be converted into 2-aminobenzoic acid and formic acid; which is mediated by the enzyme kynurenine formamidase. In humans, formylanthranilic acid is involved in tryptophan metabolism.

Structure

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

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      27.227 -23.930   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      33.895 -21.620   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0      31.228 -21.620   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      28.561 -23.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      32.562 -20.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.894 -20.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.561 -21.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.894 -19.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.227 -20.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.561 -18.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      27.227 -19.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      29.894 -23.930   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    5    6                                                       
CONECT    4    1    7   12                                                  
CONECT    5    2    3                                                       
CONECT    6    3    7    8                                                  
CONECT    7    4    6    9                                                  
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   11                                                       
CONECT   11    9   10                                                       
CONECT   12    4                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-(Formylamino)-benzoic acid	ChEBI
2-(Formylamino)benzoic acid	ChEBI
N-Formylanthranilate	Kegg
2-(Formylamino)-benzoate	Generator
2-(Formylamino)benzoate	Generator
N-Formylanthranilic acid	Generator
Formylanthranilate	Generator
2-Formamidobenzoate	HMDB
2-Formamidobenzoic acid	HMDB

Chemical Formula

C₈H₇NO₃

Average Molecular Weight

165.1461

Monoisotopic Molecular Weight

165.042593095

IUPAC Name

2-formamidobenzoic acid

Traditional Name

formylanthranilic acid

CAS Registry Number

3342-77-6

SMILES

OC(=O)C1=CC=CC=C1NC=O

InChI Identifier

InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)

InChI Key

LLLPDUXGHXIXIW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acids

Alternative Parents

Substituents

Benzoic acid
Benzoyl
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

amidobenzoic acid (CHEBI:36575 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0004089)

Source

Endogenous

Endogenous (HMDB: HMDB0004089)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Tryptophan Metabolism (PathBank: SMP0063693)
Tryptophan Metabolism (HMDB: HMDB0004089)

Role

Not Available

Physical Properties

State

Solid

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

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	MetCCS_train_neg	127.28	30932474
[M-H]-	Not Available	127.28	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000306

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.33 g/L	ALOGPS
logP	0.28	ALOGPS
logP	1.47	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.57	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.4 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	43.69 m³·mol⁻¹	ChemAxon
Polarizability	15.48 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	134.78	31661259
DarkChem	[M-H]-	131.456	31661259
DeepCCS	[M+H]+	133.626	30932474
DeepCCS	[M-H]-	131.013	30932474
DeepCCS	[M-2H]-	167.004	30932474
DeepCCS	[M+Na]+	142.175	30932474
AllCCS	[M+H]+	135.4	32859911
AllCCS	[M+H-H2O]+	131.0	32859911
AllCCS	[M+NH4]+	139.5	32859911
AllCCS	[M+Na]+	140.6	32859911
AllCCS	[M-H]-	130.5	32859911
AllCCS	[M+Na-2H]-	131.5	32859911
AllCCS	[M+HCOO]-	132.6	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.	3.7 minutes	32390414
Predicted by Siyang on May 30, 2022	10.5797 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.25 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1283.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	346.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	86.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	198.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	58.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	329.8 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	431.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	137.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	759.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	248.7 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	1101.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	253.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	290.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	532.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	199.7 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	251.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Formylanthranilic acid	OC(=O)C1=CC=CC=C1NC=O	2863.3	Standard polar	33892256
Formylanthranilic acid	OC(=O)C1=CC=CC=C1NC=O	1722.9	Standard non polar	33892256
Formylanthranilic acid	OC(=O)C1=CC=CC=C1NC=O	1740.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Formylanthranilic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=CC=C1NC=O	1694.7	Semi standard non polar	33892256
Formylanthranilic acid,1TMS,isomer #2	C[Si](C)(C)N(C=O)C1=CC=CC=C1C(=O)O	1689.4	Semi standard non polar	33892256
Formylanthranilic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=CC=C1N(C=O)[Si](C)(C)C	1684.1	Semi standard non polar	33892256
Formylanthranilic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=CC=C1N(C=O)[Si](C)(C)C	1808.6	Standard non polar	33892256
Formylanthranilic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=CC=C1N(C=O)[Si](C)(C)C	1969.7	Standard polar	33892256
Formylanthranilic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1NC=O	1951.6	Semi standard non polar	33892256
Formylanthranilic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C=O)C1=CC=CC=C1C(=O)O	1924.5	Semi standard non polar	33892256
Formylanthranilic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1N(C=O)[Si](C)(C)C(C)(C)C	2131.0	Semi standard non polar	33892256
Formylanthranilic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1N(C=O)[Si](C)(C)C(C)(C)C	2157.7	Standard non polar	33892256
Formylanthranilic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1N(C=O)[Si](C)(C)C(C)(C)C	2254.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Formylanthranilic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-01bj-3900000000-9359f0773784c94dc776	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formylanthranilic acid GC-MS (1 TMS) - 70eV, Positive	splash10-00di-7960000000-dd39f16e2a1279ad2b63	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formylanthranilic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formylanthranilic 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 - Formylanthranilic acid 10V, Positive-QTOF	splash10-00kr-0900000000-f402423360f439c1a1fc	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formylanthranilic acid 20V, Positive-QTOF	splash10-0079-1900000000-a6897d7febc033f7e74b	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formylanthranilic acid 40V, Positive-QTOF	splash10-0udu-9500000000-1ebc617a67faf6913fe6	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formylanthranilic acid 10V, Negative-QTOF	splash10-03mi-4900000000-47ee6a3d468446d91b57	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formylanthranilic acid 20V, Negative-QTOF	splash10-006x-8900000000-5bd0ef099bf7ad040444	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formylanthranilic acid 40V, Negative-QTOF	splash10-002f-9200000000-9a2518d529a9a3e06c4d	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formylanthranilic acid 10V, Positive-QTOF	splash10-00di-0900000000-e0f009f502e6b92e8df9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formylanthranilic acid 20V, Positive-QTOF	splash10-00dj-0900000000-b0db1c60ca5f43e28739	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formylanthranilic acid 40V, Positive-QTOF	splash10-00di-5900000000-cf160a89115b4a28e6e8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formylanthranilic acid 10V, Negative-QTOF	splash10-00di-3900000000-6bdc8d3e8e4d7dce8972	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formylanthranilic acid 20V, Negative-QTOF	splash10-0006-9300000000-55e89d8092accc947316	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formylanthranilic acid 40V, Negative-QTOF	splash10-0006-9000000000-2acafd816eca326aee0b	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Tryptophan metabolism	Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

FDB023309

KNApSAcK ID

Not Available

Chemspider ID

91624

KEGG Compound ID

C05653

BioCyc ID

Not Available

BiGG ID

46205

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101399

PDB ID

Not Available

ChEBI ID

36575

Food Biomarker Ontology

Not Available

VMH ID

NFORMANTH

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Prashad, Mahavir; Har, Denis; Repic, Oljan; Blacklock, Thomas J.; Chin, Jefferson A.; Shapiro, Michael J. Reaction of benzoyleneurea and isatoic anhydride with the Vilsmeier reagent. Tetrahedron Letters (1997), 38(8), 1313-1316.

Material Safety Data Sheet (MSDS)

Not Available

General References

Grupe A, Spiteller G: New polar acid metabolites in human urine. J Chromatogr. 1981 Dec 11;226(2):301-14. [PubMed:7320161 ]

Enzymes

Enzyme Details

1. Kynureninase

General function:: Involved in metabolic process
Specific function:: Catalyzes the cleavage of L-kynurenine (L-Kyn) and L-3-hydroxykynurenine (L-3OHKyn) into anthranilic acid (AA) and 3-hydroxyanthranilic acid (3-OHAA), respectively. Has a preference for the L-3-hydroxy form. Also has cysteine-conjugate-beta-lyase activity.
Gene Name:: KYNU
Uniprot ID:: Q16719
Molecular weight:: 34634.47

Reactions

L-Formylkynurenine + Water → Formylanthranilic acid + L-Alanine	details

Enzyme Details

2. Kynurenine formamidase

General function:: Involved in hydrolase activity
Specific function:: Catalyzes the hydrolysis of N-formyl-L-kynurenine to L-kynurenine, the second step in the kynurenine pathway of tryptophan degradation. Kynurenine may be further oxidized to nicotinic acid, NAD(H) and NADP(H). Required for elimination of toxic metabolites (By similarity).
Gene Name:: AFMID
Uniprot ID:: Q63HM1
Molecular weight:: 33991.5

Reactions

Formylanthranilic acid + Water → Formic acid + 2-Aminobenzoic acid	details

Showing metabocard for Formylanthranilic acid (HMDB0004089)

MOL for HMDB0004089 (Formylanthranilic acid)

3D MOL for HMDB0004089 (Formylanthranilic acid)

3D SDF for HMDB0004089 (Formylanthranilic acid)

3D-SDF for HMDB0004089 (Formylanthranilic acid)

PDB for HMDB0004089 (Formylanthranilic acid)

3D PDB for HMDB0004089 (Formylanthranilic acid)

SMILES for HMDB0004089 (Formylanthranilic acid)

INCHI for HMDB0004089 (Formylanthranilic acid)

Structure for HMDB0004089 (Formylanthranilic acid)

3D Structure for HMDB0004089 (Formylanthranilic acid)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra

Enzymes

Reactions

Reactions