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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-05-22 14:17:30 UTC

Update Date

2023-02-21 17:16:00 UTC

HMDB ID

HMDB0001972

Secondary Accession Numbers

HMDB01972

Metabolite Identification

Common Name

3-Aminosalicylic acid

Description

3-Aminosalicylic acid, also known as 3-aminosalicylate or desacetyleupaserrin, belongs to the class of organic compounds known as aminosalicylic acids. These are salicylic acids carrying an amino group on the benzene ring. 3-Aminosalicylic acid is a strong basic compound (based on its pKa).

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Aminosalicylate	Generator
3-Amino salicylate	HMDB
3-Amino salicylic acid	HMDB
3-Amino-(8ci)salicylate	HMDB
3-Amino-(8ci)salicylic acid	HMDB
3-Amino-2-hydroxy-(9ci)benzoate	HMDB
3-Amino-2-hydroxy-(9ci)benzoic acid	HMDB
3-Amino-2-hydroxy-benzoate	HMDB
3-Amino-2-hydroxy-benzoic acid	HMDB
3-Amino-2-hydroxybenzoate	HMDB
3-Amino-2-hydroxybenzoic acid	HMDB
3-Amino-salicylate	HMDB
3-Amino-salicylic acid	HMDB
Desacetyleupaserrin	HMDB
Parasal	HMDB
Paser	HMDB

Chemical Formula

C₇H₇NO₃

Average Molecular Weight

153.1354

Monoisotopic Molecular Weight

153.042593095

IUPAC Name

3-amino-2-hydroxybenzoic acid

Traditional Name

3-aminosalicylic acid

CAS Registry Number

570-23-0

SMILES

NC1=CC=CC(C(O)=O)=C1O

InChI Identifier

InChI=1S/C7H7NO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,8H2,(H,10,11)

InChI Key

IQGMRVWUTCYCST-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminosalicylic acids. These are salicylic acids carrying an amino group on the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Aminosalicylic acids

Alternative Parents

Substituents

3-aminosalicylic acid
Aminosalicylic acid
Salicylic acid
Aminobenzoic acid or derivatives
Aminobenzoic acid
Benzoic acid
Aniline or substituted anilines
O-aminophenol
Aminophenol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
Phenol
Vinylogous acid
Amino acid
Amino acid or derivatives
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carboxylic acid
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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0001972)

Excreta

Biofluid or Excreta

Urine (PMID: 19309105)

Source

Exogenous

Exogenous (HMDB: HMDB0001972)

Process

Not Available

Role

Industrial application

Drug (HMDB: HMDB0001972)

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	122.068	30932474
[M-H]-	Not Available	122.068	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000303

Predicted Molecular Properties

Property	Value	Source
Water Solubility	10.4 g/L	ALOGPS
logP	0.84	ALOGPS
logP	0.27	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	2.9	ChemAxon
pKa (Strongest Basic)	4.17	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	83.55 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	40 m³·mol⁻¹	ChemAxon
Polarizability	14.21 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]+	131.61	31661259
DarkChem	[M-H]-	126.368	31661259
AllCCS	[M+H]+	133.235	32859911
AllCCS	[M-H]-	126.842	32859911
DeepCCS	[M+H]+	132.18	30932474
DeepCCS	[M-H]-	129.49	30932474
DeepCCS	[M-2H]-	166.353	30932474
DeepCCS	[M+Na]+	141.251	30932474
AllCCS	[M+H]+	133.2	32859911
AllCCS	[M+H-H2O]+	128.7	32859911
AllCCS	[M+NH4]+	137.5	32859911
AllCCS	[M+Na]+	138.7	32859911
AllCCS	[M-H]-	126.8	32859911
AllCCS	[M+Na-2H]-	128.2	32859911
AllCCS	[M+HCOO]-	129.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Aminosalicylic acid	NC1=CC=CC(C(O)=O)=C1O	2846.7	Standard polar	33892256
3-Aminosalicylic acid	NC1=CC=CC(C(O)=O)=C1O	1670.9	Standard non polar	33892256
3-Aminosalicylic acid	NC1=CC=CC(C(O)=O)=C1O	1587.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Aminosalicylic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=CC(N)=C1O	1704.4	Semi standard non polar	33892256
3-Aminosalicylic acid,1TMS,isomer #2	C[Si](C)(C)OC1=C(N)C=CC=C1C(=O)O	1730.3	Semi standard non polar	33892256
3-Aminosalicylic acid,1TMS,isomer #3	C[Si](C)(C)NC1=CC=CC(C(=O)O)=C1O	1817.7	Semi standard non polar	33892256
3-Aminosalicylic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=CC(N)=C1O[Si](C)(C)C	1770.6	Semi standard non polar	33892256
3-Aminosalicylic acid,2TMS,isomer #2	C[Si](C)(C)NC1=CC=CC(C(=O)O[Si](C)(C)C)=C1O	1783.5	Semi standard non polar	33892256
3-Aminosalicylic acid,2TMS,isomer #3	C[Si](C)(C)NC1=CC=CC(C(=O)O)=C1O[Si](C)(C)C	1851.0	Semi standard non polar	33892256
3-Aminosalicylic acid,2TMS,isomer #4	C[Si](C)(C)N(C1=CC=CC(C(=O)O)=C1O)[Si](C)(C)C	1820.3	Semi standard non polar	33892256
3-Aminosalicylic acid,3TMS,isomer #1	C[Si](C)(C)NC1=CC=CC(C(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C	1868.6	Semi standard non polar	33892256
3-Aminosalicylic acid,3TMS,isomer #1	C[Si](C)(C)NC1=CC=CC(C(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C	1833.9	Standard non polar	33892256
3-Aminosalicylic acid,3TMS,isomer #1	C[Si](C)(C)NC1=CC=CC(C(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C	1962.0	Standard polar	33892256
3-Aminosalicylic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC=CC(N([Si](C)(C)C)[Si](C)(C)C)=C1O	1813.8	Semi standard non polar	33892256
3-Aminosalicylic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC=CC(N([Si](C)(C)C)[Si](C)(C)C)=C1O	1874.3	Standard non polar	33892256
3-Aminosalicylic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC=CC(N([Si](C)(C)C)[Si](C)(C)C)=C1O	1951.0	Standard polar	33892256
3-Aminosalicylic acid,3TMS,isomer #3	C[Si](C)(C)OC1=C(C(=O)O)C=CC=C1N([Si](C)(C)C)[Si](C)(C)C	1846.7	Semi standard non polar	33892256
3-Aminosalicylic acid,3TMS,isomer #3	C[Si](C)(C)OC1=C(C(=O)O)C=CC=C1N([Si](C)(C)C)[Si](C)(C)C	1970.9	Standard non polar	33892256
3-Aminosalicylic acid,3TMS,isomer #3	C[Si](C)(C)OC1=C(C(=O)O)C=CC=C1N([Si](C)(C)C)[Si](C)(C)C	1946.3	Standard polar	33892256
3-Aminosalicylic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=CC(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C	1872.4	Semi standard non polar	33892256
3-Aminosalicylic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=CC(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C	1937.5	Standard non polar	33892256
3-Aminosalicylic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=CC(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C	1847.7	Standard polar	33892256
3-Aminosalicylic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(N)=C1O	1955.3	Semi standard non polar	33892256
3-Aminosalicylic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(N)C=CC=C1C(=O)O	2019.6	Semi standard non polar	33892256
3-Aminosalicylic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=CC(C(=O)O)=C1O	2104.0	Semi standard non polar	33892256
3-Aminosalicylic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(N)=C1O[Si](C)(C)C(C)(C)C	2248.2	Semi standard non polar	33892256
3-Aminosalicylic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C1O	2261.1	Semi standard non polar	33892256
3-Aminosalicylic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=CC(C(=O)O)=C1O[Si](C)(C)C(C)(C)C	2337.0	Semi standard non polar	33892256
3-Aminosalicylic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=CC=CC(C(=O)O)=C1O)[Si](C)(C)C(C)(C)C	2306.3	Semi standard non polar	33892256
3-Aminosalicylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	2520.8	Semi standard non polar	33892256
3-Aminosalicylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	2461.6	Standard non polar	33892256
3-Aminosalicylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	2358.0	Standard polar	33892256
3-Aminosalicylic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1O	2473.1	Semi standard non polar	33892256
3-Aminosalicylic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1O	2479.0	Standard non polar	33892256
3-Aminosalicylic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1O	2313.3	Standard polar	33892256
3-Aminosalicylic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(C(=O)O)C=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2516.5	Semi standard non polar	33892256
3-Aminosalicylic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(C(=O)O)C=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2560.3	Standard non polar	33892256
3-Aminosalicylic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(C(=O)O)C=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2313.5	Standard polar	33892256
3-Aminosalicylic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	2695.0	Semi standard non polar	33892256
3-Aminosalicylic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	2700.7	Standard non polar	33892256
3-Aminosalicylic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	2345.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Aminosalicylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zg0-3900000000-4d7141e8d15281687d8a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Aminosalicylic acid GC-MS (2 TMS) - 70eV, Positive	splash10-00e9-5090000000-cda2ecb81897c8c26786	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Aminosalicylic 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Aminosalicylic acid Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-000i-0900000000-d5138de5f78a38530939	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Aminosalicylic acid Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-053u-9500000000-9f53b1a2a70325e64659	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Aminosalicylic acid Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-03e9-9000000000-429051a65e5f48060734	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Aminosalicylic acid 40V, Positive-QTOF	splash10-0il0-9000000000-65d9d31a1ef145800998	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Aminosalicylic acid 20V, Positive-QTOF	splash10-0a5i-5900000000-5e487b4d3f15751bc421	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Aminosalicylic acid 10V, Positive-QTOF	splash10-000i-0900000000-31f47e60332bc9d52dc5	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Aminosalicylic acid 10V, Positive-QTOF	splash10-0udr-0900000000-8425e1c663c71cc511d3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Aminosalicylic acid 20V, Positive-QTOF	splash10-052r-0900000000-172aee9b7359303e10c2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Aminosalicylic acid 40V, Positive-QTOF	splash10-0j4r-9100000000-950800697f9bff7289f2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Aminosalicylic acid 10V, Negative-QTOF	splash10-0zfr-0900000000-aa836fb2fc67f63db233	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Aminosalicylic acid 20V, Negative-QTOF	splash10-0a4i-0900000000-58071ddcf3a0740544ca	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Aminosalicylic acid 40V, Negative-QTOF	splash10-0a4i-8900000000-17de825134e6f524833b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Aminosalicylic acid 10V, Negative-QTOF	splash10-0pb9-0900000000-e4c17c861600059f62f1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Aminosalicylic acid 20V, Negative-QTOF	splash10-0a4i-0900000000-875d8abd6f6773a40634	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Aminosalicylic acid 40V, Negative-QTOF	splash10-0a4i-8900000000-31add9efac626141a702	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Aminosalicylic acid 10V, Positive-QTOF	splash10-000i-0900000000-5c7b22ca6fc7c2720a34	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Aminosalicylic acid 20V, Positive-QTOF	splash10-052r-0900000000-581f1d3a5b39a5252c08	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Aminosalicylic acid 40V, Positive-QTOF	splash10-0f89-9100000000-729349d7e8bae587ccbe	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)	2012-12-05	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	2012-12-05	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

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

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	Detected and Quantified	0.032 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	19309105	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

FDB022771

KNApSAcK ID

Not Available

Chemspider ID

61723

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Aminosalicylic acid

METLIN ID

6409

PubChem Compound

68443

PDB ID

Not Available

ChEBI ID

1162549

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)

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General References

Not Available

Only showing the first 10 proteins. There are 41 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Arylamine N-acetyltransferase 1

General function:: Involved in acetyltransferase activity
Specific function:: Participates in the detoxification of a plethora of hydrazine and arylamine drugs. Catalyzes the N- or O-acetylation of various arylamine and heterocyclic amine substrates and is able to bioactivate several known carcinogens.
Gene Name:: NAT1
Uniprot ID:: P18440
Molecular weight:: 33898.445

Enzyme Details

2. Arylamine N-acetyltransferase 2

General function:: Involved in acetyltransferase activity
Specific function:: Participates in the detoxification of a plethora of hydrazine and arylamine drugs. Catalyzes the N- or O-acetylation of various arylamine and heterocyclic amine substrates and is able to bioactivate several known carcinogens.
Gene Name:: NAT2
Uniprot ID:: P11245
Molecular weight:: 33570.245

Enzyme Details

3. Arylacetamide deacetylase

General function:: Involved in hydrolase activity
Specific function:: Arylacetamide deacetylation is an important enzyme activity in the metabolic activation of arylamine substrates to ultimate carcinogens. Displays major serine hydrolase activity in liver microsomes. Hydrolyzes also flutamide, which is an antiandrogen drug used for the treatment of prostate cancer that occasionally causes severe hepatotoxicity. Displays cellular triglyceride lipase activity in liver. Increases intracellular fatty acids derived from hydrolysis of newly formed triglyceride stores.
Gene Name:: AADAC
Uniprot ID:: P22760
Molecular weight:: 45733.28

Enzyme Details

4. Arylamine N-acetyltransferase 2