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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-06-18 18:49:44 UTC

Update Date

2023-02-21 17:30:09 UTC

HMDB ID

HMDB0060680

Secondary Accession Numbers

HMDB60680

Metabolite Identification

Common Name

2-Amino-3-methylbenzoate

Description

2-Amino-3-methylbenzoate belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety. 2-Amino-3-methylbenzoate is a metabolite of lidocaine. Lidocaine is used topically to relieve itching, burning and pain from skin inflammations, injected as a dental anesthetic or as a local anesthetic for minor surgery. 2-Amino-3-methylbenzoate is a moderately basic compound (based on its pKa). In humans, 2-amino-3-methylbenzoate is involved in lidocaine (local anaesthetic) metabolism pathway. Lidocaine, Xylocaine, or lignocaine is a common local anesthetic and antiarrhythmic drug.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Amino-3-methylbenzoic acid	Generator
2-Amino-3-methylbenzoic acid, monopotassium salt	HMDB

Chemical Formula

C₈H₉NO₂

Average Molecular Weight

151.1626

Monoisotopic Molecular Weight

151.063328537

IUPAC Name

2-amino-3-methylbenzoic acid

Traditional Name

2-amino-3-methylbenzoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C8H9NO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)

InChI Key

WNAJXPYVTFYEST-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Aminobenzoic acids

Alternative Parents

Substituents

Aminobenzoic acid
Benzoic acid
Benzoyl
Aminotoluene
Aniline or substituted anilines
Toluene
Vinylogous amide
Amino acid or derivatives
Amino acid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Amine
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

aminobenzoic acid (CHEBI:80574 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060680)

Organ

Liver (HMDB: HMDB0060680)
Kidney (HMDB: HMDB0060680)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060680)

Source

Endogenous

Endogenous (HMDB: HMDB0060680)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Lidocaine (Antiarrhythmic) Action Pathway (PathBank: SMP0000328)
Lidocaine (Local Anaesthetic) Action Pathway (PathBank: SMP0000398)

Metabolic pathway

Lidocaine (Local Anaesthetic) Metabolism Pathway (PathBank: SMP0000620)

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	2.94 g/L	ALOGPS
logP	1.17	ALOGPS
logP	1.97	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	4.87	ChemAxon
pKa (Strongest Basic)	1.88	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	63.32 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	43.06 m³·mol⁻¹	ChemAxon
Polarizability	15.35 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]+	131.684	31661259
DarkChem	[M-H]-	127.414	31661259
DeepCCS	[M+H]+	130.778	30932474
DeepCCS	[M-H]-	126.949	30932474
DeepCCS	[M-2H]-	164.193	30932474
DeepCCS	[M+Na]+	139.716	30932474
AllCCS	[M+H]+	132.0	32859911
AllCCS	[M+H-H2O]+	127.5	32859911
AllCCS	[M+NH4]+	136.3	32859911
AllCCS	[M+Na]+	137.5	32859911
AllCCS	[M-H]-	128.6	32859911
AllCCS	[M+Na-2H]-	130.0	32859911
AllCCS	[M+HCOO]-	131.6	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.	2.76 minutes	32390414
Predicted by Siyang on May 30, 2022	10.7008 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.32 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1064.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	341.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	100.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	210.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	60.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	299.8 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	420.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	114.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	809.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	295.6 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	962.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	241.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	336.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	398.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	202.9 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	163.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Amino-3-methylbenzoate	CC1=C(N)C(=CC=C1)C(O)=O	2931.7	Standard polar	33892256
2-Amino-3-methylbenzoate	CC1=C(N)C(=CC=C1)C(O)=O	1471.2	Standard non polar	33892256
2-Amino-3-methylbenzoate	CC1=C(N)C(=CC=C1)C(O)=O	1564.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Amino-3-methylbenzoate,1TMS,isomer #1	CC1=CC=CC(C(=O)O[Si](C)(C)C)=C1N	1542.8	Semi standard non polar	33892256
2-Amino-3-methylbenzoate,1TMS,isomer #2	CC1=CC=CC(C(=O)O)=C1N[Si](C)(C)C	1667.8	Semi standard non polar	33892256
2-Amino-3-methylbenzoate,2TMS,isomer #1	CC1=CC=CC(C(=O)O[Si](C)(C)C)=C1N[Si](C)(C)C	1679.1	Semi standard non polar	33892256
2-Amino-3-methylbenzoate,2TMS,isomer #1	CC1=CC=CC(C(=O)O[Si](C)(C)C)=C1N[Si](C)(C)C	1681.4	Standard non polar	33892256
2-Amino-3-methylbenzoate,2TMS,isomer #1	CC1=CC=CC(C(=O)O[Si](C)(C)C)=C1N[Si](C)(C)C	1862.0	Standard polar	33892256
2-Amino-3-methylbenzoate,2TMS,isomer #2	CC1=CC=CC(C(=O)O)=C1N([Si](C)(C)C)[Si](C)(C)C	1696.3	Semi standard non polar	33892256
2-Amino-3-methylbenzoate,2TMS,isomer #2	CC1=CC=CC(C(=O)O)=C1N([Si](C)(C)C)[Si](C)(C)C	1797.2	Standard non polar	33892256
2-Amino-3-methylbenzoate,2TMS,isomer #2	CC1=CC=CC(C(=O)O)=C1N([Si](C)(C)C)[Si](C)(C)C	1889.9	Standard polar	33892256
2-Amino-3-methylbenzoate,3TMS,isomer #1	CC1=CC=CC(C(=O)O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C	1677.9	Semi standard non polar	33892256
2-Amino-3-methylbenzoate,3TMS,isomer #1	CC1=CC=CC(C(=O)O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C	1795.9	Standard non polar	33892256
2-Amino-3-methylbenzoate,3TMS,isomer #1	CC1=CC=CC(C(=O)O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C	1769.8	Standard polar	33892256
2-Amino-3-methylbenzoate,1TBDMS,isomer #1	CC1=CC=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C1N	1812.5	Semi standard non polar	33892256
2-Amino-3-methylbenzoate,1TBDMS,isomer #2	CC1=CC=CC(C(=O)O)=C1N[Si](C)(C)C(C)(C)C	1921.2	Semi standard non polar	33892256
2-Amino-3-methylbenzoate,2TBDMS,isomer #1	CC1=CC=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C1N[Si](C)(C)C(C)(C)C	2142.6	Semi standard non polar	33892256
2-Amino-3-methylbenzoate,2TBDMS,isomer #1	CC1=CC=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C1N[Si](C)(C)C(C)(C)C	2063.2	Standard non polar	33892256
2-Amino-3-methylbenzoate,2TBDMS,isomer #1	CC1=CC=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C1N[Si](C)(C)C(C)(C)C	2151.9	Standard polar	33892256
2-Amino-3-methylbenzoate,2TBDMS,isomer #2	CC1=CC=CC(C(=O)O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2150.2	Semi standard non polar	33892256
2-Amino-3-methylbenzoate,2TBDMS,isomer #2	CC1=CC=CC(C(=O)O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2170.4	Standard non polar	33892256
2-Amino-3-methylbenzoate,2TBDMS,isomer #2	CC1=CC=CC(C(=O)O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2118.6	Standard polar	33892256
2-Amino-3-methylbenzoate,3TBDMS,isomer #1	CC1=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	2365.3	Semi standard non polar	33892256
2-Amino-3-methylbenzoate,3TBDMS,isomer #1	CC1=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	2346.5	Standard non polar	33892256
2-Amino-3-methylbenzoate,3TBDMS,isomer #1	CC1=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	2174.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-3-methylbenzoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zgi-2900000000-850bf9aebbdb2215625a	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-3-methylbenzoate GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9430000000-444c97d9fdf9de5523c7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-3-methylbenzoate 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-Amino-3-methylbenzoate 10V, Positive-QTOF	splash10-0f8i-0900000000-6aa89ff37c1963b764f2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-3-methylbenzoate 20V, Positive-QTOF	splash10-053r-0900000000-d5c760bf6e946dce9334	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-3-methylbenzoate 40V, Positive-QTOF	splash10-00mx-9200000000-8d2b903d9723d9ab08d2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-3-methylbenzoate 10V, Negative-QTOF	splash10-0pb9-0900000000-55ce4a590992fbc502bb	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-3-methylbenzoate 20V, Negative-QTOF	splash10-0a4i-0900000000-5bf66656437913693d51	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-3-methylbenzoate 40V, Negative-QTOF	splash10-0a4i-1900000000-7e483eaf361150d1847e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-3-methylbenzoate 10V, Positive-QTOF	splash10-001i-0900000000-1c86afb083f69d3378b9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-3-methylbenzoate 20V, Positive-QTOF	splash10-053r-0900000000-5a25ee06196bd8e1e861	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-3-methylbenzoate 40V, Positive-QTOF	splash10-0a6r-9400000000-f96eb846e269b1e11b3a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-3-methylbenzoate 10V, Negative-QTOF	splash10-0a4i-0900000000-95c37ad0f0f4fd79f7e2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-3-methylbenzoate 20V, Negative-QTOF	splash10-0a4i-0900000000-c4d0aae8972e54aa63d3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-3-methylbenzoate 40V, Negative-QTOF	splash10-0a4i-3900000000-9f4d6d91e4f229266f96	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

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Name	SMPDB/PathBank	KEGG
Lidocaine (Local Anaesthetic) Action Pathway		Not Available
Lidocaine (Local Anaesthetic) Metabolism Pathway		Not Available
Lidocaine (Antiarrhythmic) Action Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

Not Available

KEGG Compound ID

C16571

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78101

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

Not Available

Showing metabocard for 2-Amino-3-methylbenzoate (HMDB0060680)

MOL for HMDB0060680 (2-Amino-3-methylbenzoate)

3D MOL for HMDB0060680 (2-Amino-3-methylbenzoate)

3D SDF for HMDB0060680 (2-Amino-3-methylbenzoate)

3D-SDF for HMDB0060680 (2-Amino-3-methylbenzoate)

PDB for HMDB0060680 (2-Amino-3-methylbenzoate)

3D PDB for HMDB0060680 (2-Amino-3-methylbenzoate)

SMILES for HMDB0060680 (2-Amino-3-methylbenzoate)

INCHI for HMDB0060680 (2-Amino-3-methylbenzoate)

Structure for HMDB0060680 (2-Amino-3-methylbenzoate)

3D Structure for HMDB0060680 (2-Amino-3-methylbenzoate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra