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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-17 00:57:26 UTC

Update Date

2023-02-21 17:29:56 UTC

HMDB ID

HMDB0060374

Secondary Accession Numbers

HMDB60374

Metabolite Identification

Common Name

3-Methoxyanthranilate

Description

3-Methoxyanthranilate belongs to the class of organic compounds known as m-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy group. 3-Methoxyanthranilate is a strong basic compound (based on its pKa). 3-Methoxyanthranilate exists in all living organisms, ranging from bacteria to humans. These are benzoic acids in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy group.

Structure

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

HEADER    PROTEIN                                 04-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   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   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7    8                                                  
CONECT    6    4    7   12                                                  
CONECT    7    5    6    9                                                  
CONECT    8    5   10   11                                                  
CONECT    9    7                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    1    6                                                       
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
3-Methoxyanthranilic acid	Kegg
3-Methoxyanthranilate	Generator

Chemical Formula

C₈H₉NO₃

Average Molecular Weight

167.162

Monoisotopic Molecular Weight

167.058243159

IUPAC Name

2-amino-3-methoxybenzoic acid

Traditional Name

2-amino-3-methoxybenzoic acid

CAS Registry Number

Not Available

SMILES

COC1=CC=CC(C(O)=O)=C1N

InChI Identifier

InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)

InChI Key

SXOPCLUOUFQBJV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as m-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

M-methoxybenzoic acids and derivatives

Alternative Parents

Substituents

M-methoxybenzoic acid or derivatives
Aminobenzoic acid or derivatives
Aminobenzoic acid
Benzoic acid
Methoxyaniline
Aminophenyl ether
Anisole
Methoxybenzene
Aniline or substituted anilines
Phenol ether
Benzoyl
Phenoxy compound
Alkyl aryl ether
Vinylogous amide
Amino acid
Amino acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

benzoic acids (CHEBI:27440 )
aminobenzoic acid (CHEBI:27440 )

Ontology

Not Available

Exogenous (HMDB: HMDB0060374)

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
Water Solubility	4.56 g/L	ALOGPS
logP	0.77	ALOGPS
logP	1.29	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	1.9	ChemAxon
pKa (Strongest Basic)	4.78	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	72.55 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	44.48 m³·mol⁻¹	ChemAxon
Polarizability	16.18 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]+	136.133	31661259
DarkChem	[M-H]-	135.488	31661259
DeepCCS	[M+H]+	136.465	30932474
DeepCCS	[M-H]-	134.011	30932474
DeepCCS	[M-2H]-	170.263	30932474
DeepCCS	[M+Na]+	145.434	30932474
AllCCS	[M+H]+	136.5	32859911
AllCCS	[M+H-H2O]+	132.1	32859911
AllCCS	[M+NH4]+	140.5	32859911
AllCCS	[M+Na]+	141.7	32859911
AllCCS	[M-H]-	132.7	32859911
AllCCS	[M+Na-2H]-	133.8	32859911
AllCCS	[M+HCOO]-	135.1	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.	2.76 minutes	32390414
Predicted by Siyang on May 30, 2022	10.456 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.65 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1265.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	331.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	103.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	200.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	81.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	300.1 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	421.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	122.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	817.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	270.5 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	937.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	254.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	333.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	372.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	239.1 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	123.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Methoxyanthranilate	COC1=CC=CC(C(O)=O)=C1N	2756.3	Standard polar	33892256
3-Methoxyanthranilate	COC1=CC=CC(C(O)=O)=C1N	1627.4	Standard non polar	33892256
3-Methoxyanthranilate	COC1=CC=CC(C(O)=O)=C1N	1650.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Methoxyanthranilate,1TMS,isomer #1	COC1=CC=CC(C(=O)O[Si](C)(C)C)=C1N	1688.4	Semi standard non polar	33892256
3-Methoxyanthranilate,1TMS,isomer #2	COC1=CC=CC(C(=O)O)=C1N[Si](C)(C)C	1795.9	Semi standard non polar	33892256
3-Methoxyanthranilate,2TMS,isomer #1	COC1=CC=CC(C(=O)O[Si](C)(C)C)=C1N[Si](C)(C)C	1800.1	Semi standard non polar	33892256
3-Methoxyanthranilate,2TMS,isomer #1	COC1=CC=CC(C(=O)O[Si](C)(C)C)=C1N[Si](C)(C)C	1810.3	Standard non polar	33892256
3-Methoxyanthranilate,2TMS,isomer #1	COC1=CC=CC(C(=O)O[Si](C)(C)C)=C1N[Si](C)(C)C	2085.8	Standard polar	33892256
3-Methoxyanthranilate,2TMS,isomer #2	COC1=CC=CC(C(=O)O)=C1N([Si](C)(C)C)[Si](C)(C)C	1822.1	Semi standard non polar	33892256
3-Methoxyanthranilate,2TMS,isomer #2	COC1=CC=CC(C(=O)O)=C1N([Si](C)(C)C)[Si](C)(C)C	1902.9	Standard non polar	33892256
3-Methoxyanthranilate,2TMS,isomer #2	COC1=CC=CC(C(=O)O)=C1N([Si](C)(C)C)[Si](C)(C)C	2093.5	Standard polar	33892256
3-Methoxyanthranilate,3TMS,isomer #1	COC1=CC=CC(C(=O)O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C	1855.9	Semi standard non polar	33892256
3-Methoxyanthranilate,3TMS,isomer #1	COC1=CC=CC(C(=O)O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C	1894.2	Standard non polar	33892256
3-Methoxyanthranilate,3TMS,isomer #1	COC1=CC=CC(C(=O)O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C	1953.9	Standard polar	33892256
3-Methoxyanthranilate,1TBDMS,isomer #1	COC1=CC=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C1N	1955.0	Semi standard non polar	33892256
3-Methoxyanthranilate,1TBDMS,isomer #2	COC1=CC=CC(C(=O)O)=C1N[Si](C)(C)C(C)(C)C	2031.3	Semi standard non polar	33892256
3-Methoxyanthranilate,2TBDMS,isomer #1	COC1=CC=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C1N[Si](C)(C)C(C)(C)C	2273.1	Semi standard non polar	33892256
3-Methoxyanthranilate,2TBDMS,isomer #1	COC1=CC=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C1N[Si](C)(C)C(C)(C)C	2240.3	Standard non polar	33892256
3-Methoxyanthranilate,2TBDMS,isomer #1	COC1=CC=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C1N[Si](C)(C)C(C)(C)C	2345.8	Standard polar	33892256
3-Methoxyanthranilate,2TBDMS,isomer #2	COC1=CC=CC(C(=O)O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2305.3	Semi standard non polar	33892256
3-Methoxyanthranilate,2TBDMS,isomer #2	COC1=CC=CC(C(=O)O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2300.2	Standard non polar	33892256
3-Methoxyanthranilate,2TBDMS,isomer #2	COC1=CC=CC(C(=O)O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2300.4	Standard polar	33892256
3-Methoxyanthranilate,3TBDMS,isomer #1	COC1=CC=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2534.7	Semi standard non polar	33892256
3-Methoxyanthranilate,3TBDMS,isomer #1	COC1=CC=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2471.7	Standard non polar	33892256
3-Methoxyanthranilate,3TBDMS,isomer #1	COC1=CC=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2337.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 3-Methoxyanthranilate GC-MS (2 TMS)	splash10-0035-3930000000-3333f2b5836d47d347a1	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3-Methoxyanthranilate GC-EI-TOF (Non-derivatized)	splash10-0002-0970000000-864c46f5aa84823c2124	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3-Methoxyanthranilate GC-EI-TOF (Non-derivatized)	splash10-00di-1920000000-4de2b678dbb54370c907	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3-Methoxyanthranilate GC-MS (Non-derivatized)	splash10-0035-3930000000-3333f2b5836d47d347a1	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methoxyanthranilate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00xr-2900000000-1bad15fb72f82f97d24e	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methoxyanthranilate GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9630000000-01aef289201ca2ba4167	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methoxyanthranilate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methoxyanthranilate 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Methoxyanthranilate 35V, Positive-QTOF	splash10-0udi-6900000000-8c4d2871ab7330d9ba94	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Methoxyanthranilate 35V, Negative-QTOF	splash10-0a4i-0900000000-005b2f2b5a37a6585506	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxyanthranilate 10V, Positive-QTOF	splash10-0uxr-0900000000-09a1fea779751275fc18	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxyanthranilate 20V, Positive-QTOF	splash10-0uk9-0900000000-0a5d93d01afc04f9ef7e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxyanthranilate 40V, Positive-QTOF	splash10-0kor-9500000000-4e090d1386d9bea20a21	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxyanthranilate 10V, Negative-QTOF	splash10-00xr-0900000000-4f22b013ccfbf7aa6a81	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxyanthranilate 20V, Negative-QTOF	splash10-05fr-1900000000-bfffb27d724435112866	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxyanthranilate 40V, Negative-QTOF	splash10-0a4i-5900000000-e3b9913b1e4873a5cb11	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxyanthranilate 10V, Positive-QTOF	splash10-0udi-0900000000-a63a3b7a842abb237db0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxyanthranilate 20V, Positive-QTOF	splash10-0udi-0900000000-21c8556267c02694cdcd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxyanthranilate 40V, Positive-QTOF	splash10-0ukc-9300000000-814ffcd5bca10e836d84	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxyanthranilate 10V, Negative-QTOF	splash10-00xr-0900000000-7c4296663dab84d8c5e9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxyanthranilate 20V, Negative-QTOF	splash10-0a4i-0900000000-629eab2ac1befdf6d486	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxyanthranilate 40V, Negative-QTOF	splash10-0a4i-5900000000-1f3849bbc1cf0bf2f648	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)	2021-09-24	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]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C05831

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

255720

PDB ID

Not Available

ChEBI ID

27440

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

Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Enzymes

Enzyme Details

1. HemK methyltransferase family member 1

General function:: Not Available
Specific function:: N5-glutamine methyltransferase responsible for the methylation of the GGQ triplet of the mitochondrial translation release factor MTRF1L.
Gene Name:: HEMK1
Uniprot ID:: Q9Y5R4
Molecular weight:: Not Available

Reactions

3-Hydroxyanthranilic acid + S-Adenosylmethionine → 3-Methoxyanthranilate + S-Adenosylhomocysteine	details

Enzyme Details

2. Methyltransferase-like protein 2B

General function:: Not Available
Specific function:: Probable methyltransferase (By similarity).
Gene Name:: METTL2B
Uniprot ID:: Q6P1Q9
Molecular weight:: Not Available

Reactions

3-Hydroxyanthranilic acid + S-Adenosylmethionine → 3-Methoxyanthranilate + S-Adenosylhomocysteine	details

Enzyme Details

3. Methyltransferase-like protein 6

General function:: Not Available
Specific function:: Probable methyltransferase (By similarity).
Gene Name:: METTL6
Uniprot ID:: Q8TCB7
Molecular weight:: Not Available

Reactions

3-Hydroxyanthranilic acid + S-Adenosylmethionine → 3-Methoxyanthranilate + S-Adenosylhomocysteine	details

Enzyme Details

4. Uncharacterized methyltransferase WBSCR22

General function:: Not Available
Specific function:: Methyltransferase that may act on DNA.
Gene Name:: WBSCR22
Uniprot ID:: O43709
Molecular weight:: Not Available

Reactions

3-Hydroxyanthranilic acid + S-Adenosylmethionine → 3-Methoxyanthranilate + S-Adenosylhomocysteine	details

Showing metabocard for 3-Methoxyanthranilate (HMDB0060374)

MOL for HMDB0060374 (3-Methoxyanthranilate)

3D MOL for HMDB0060374 (3-Methoxyanthranilate)

3D SDF for HMDB0060374 (3-Methoxyanthranilate)

3D-SDF for HMDB0060374 (3-Methoxyanthranilate)

PDB for HMDB0060374 (3-Methoxyanthranilate)

3D PDB for HMDB0060374 (3-Methoxyanthranilate)

SMILES for HMDB0060374 (3-Methoxyanthranilate)

INCHI for HMDB0060374 (3-Methoxyanthranilate)

Structure for HMDB0060374 (3-Methoxyanthranilate)

3D Structure for HMDB0060374 (3-Methoxyanthranilate)

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

Reactions

Reactions