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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-06-15 17:46:47 UTC

Update Date

2023-02-21 17:30:05 UTC

HMDB ID

HMDB0060602

Secondary Accession Numbers

HMDB60602

Metabolite Identification

Common Name

N-acetyl-5-aminosalicylic acid

Description

N-acetyl-5-aminosalicylic acid is a metabolite of mesalazine. Mesalazine, also known as mesalamine or 5-aminosalicylic acid (5-ASA), is an anti-inflammatory drug used to treat inflammatory bowel disease, such as ulcerative colitis and mild-to-moderate Crohn's disease. Mesalazine is a bowel-specific aminosalicylate drug that acts locally in the gut and has its predominant actions there, thereby having few systemic side effects. (Wikipedia)

Structure

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


  Mrv0541 06151310462D          

 14 14  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060602

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NC1=CC=C(O)C(=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-8(12)7(4-6)9(13)14/h2-4,12H,1H3,(H,10,11)(H,13,14)

> <INCHI_KEY>
GEFDRROBUCULOD-UHFFFAOYSA-N

> <FORMULA>
C9H9NO4

> <MOLECULAR_WEIGHT>
195.1721

> <EXACT_MASS>
195.053157781

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.556144148296696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-acetamido-2-hydroxybenzoic acid

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
1.2149737696666667

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.25242045887262

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.615334428250849

> <JCHEM_PKA_STRONGEST_BASIC>
-4.380363467081706

> <JCHEM_POLAR_SURFACE_AREA>
86.63

> <JCHEM_REFRACTIVITY>
50.158100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-acetamido-2-hydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUN-13         0                                  
HETATM    1  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10    5                                                       
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-Acetyl-5-aminosalicylate	Generator
5-Acetylaminosalicylate	HMDB
N-Acetyl-5-aminosalicylic acid, monosodium salt	HMDB
N-Acetyl-5-aminosalicylic acid	MeSH

Chemical Formula

C₉H₉NO₄

Average Molecular Weight

195.1721

Monoisotopic Molecular Weight

195.053157781

IUPAC Name

5-acetamido-2-hydroxybenzoic acid

Traditional Name

5-acetamido-2-hydroxybenzoic acid

CAS Registry Number

51-59-2

SMILES

CC(=O)NC1=CC=C(O)C(=C1)C(O)=O

InChI Identifier

InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-8(12)7(4-6)9(13)14/h2-4,12H,1H3,(H,10,11)(H,13,14)

InChI Key

GEFDRROBUCULOD-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
Acetanilide
Hydroxybenzoic acid
Salicylic acid
Salicylic acid or derivatives
Benzoic acid
N-acetylarylamine
Anilide
Benzoyl
N-arylamide
1-hydroxy-2-unsubstituted benzenoid
Phenol
Acetamide
Vinylogous acid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
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: HMDB0060602)

Organ

Kidney (HMDB: HMDB0060602)
Liver (HMDB: HMDB0060602)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060602)
Feces (PMID: 21761941)

Cellular substructure

Cytoplasm (HMDB: HMDB0060602)

Source

Endogenous

Endogenous (HMDB: HMDB0060602)

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	2.93 g/L	ALOGPS
logP	1.4	ALOGPS
logP	1.21	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	2.62	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.63 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	50.16 m³·mol⁻¹	ChemAxon
Polarizability	18.56 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]+	145.563	31661259
DarkChem	[M-H]-	142.963	31661259
DeepCCS	[M+H]+	137.68	30932474
DeepCCS	[M-H]-	134.72	30932474
DeepCCS	[M-2H]-	171.266	30932474
DeepCCS	[M+Na]+	146.805	30932474
AllCCS	[M+H]+	142.1	32859911
AllCCS	[M+H-H2O]+	138.0	32859911
AllCCS	[M+NH4]+	145.9	32859911
AllCCS	[M+Na]+	147.0	32859911
AllCCS	[M-H]-	139.6	32859911
AllCCS	[M+Na-2H]-	140.2	32859911
AllCCS	[M+HCOO]-	141.0	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.	3.3 minutes	32390414
Predicted by Siyang on May 30, 2022	9.8544 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.25 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1135.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	280.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	69.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	159.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	46.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	280.8 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	406.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	118.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	621.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	146.3 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	1036.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	222.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	232.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	586.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	258.4 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	259.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-acetyl-5-aminosalicylic acid	CC(=O)NC1=CC=C(O)C(=C1)C(O)=O	3120.9	Standard polar	33892256
N-acetyl-5-aminosalicylic acid	CC(=O)NC1=CC=C(O)C(=C1)C(O)=O	1942.3	Standard non polar	33892256
N-acetyl-5-aminosalicylic acid	CC(=O)NC1=CC=C(O)C(=C1)C(O)=O	2077.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-acetyl-5-aminosalicylic acid,1TMS,isomer #1	CC(=O)NC1=CC=C(O[Si](C)(C)C)C(C(=O)O)=C1	2103.2	Semi standard non polar	33892256
N-acetyl-5-aminosalicylic acid,1TMS,isomer #2	CC(=O)NC1=CC=C(O)C(C(=O)O[Si](C)(C)C)=C1	2051.9	Semi standard non polar	33892256
N-acetyl-5-aminosalicylic acid,1TMS,isomer #3	CC(=O)N(C1=CC=C(O)C(C(=O)O)=C1)[Si](C)(C)C	1980.7	Semi standard non polar	33892256
N-acetyl-5-aminosalicylic acid,2TMS,isomer #1	CC(=O)NC1=CC=C(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)=C1	2110.4	Semi standard non polar	33892256
N-acetyl-5-aminosalicylic acid,2TMS,isomer #2	CC(=O)N(C1=CC=C(O[Si](C)(C)C)C(C(=O)O)=C1)[Si](C)(C)C	1984.3	Semi standard non polar	33892256
N-acetyl-5-aminosalicylic acid,2TMS,isomer #3	CC(=O)N(C1=CC=C(O)C(C(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C	1934.5	Semi standard non polar	33892256
N-acetyl-5-aminosalicylic acid,3TMS,isomer #1	CC(=O)N(C1=CC=C(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C	2002.6	Semi standard non polar	33892256
N-acetyl-5-aminosalicylic acid,3TMS,isomer #1	CC(=O)N(C1=CC=C(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C	2062.7	Standard non polar	33892256
N-acetyl-5-aminosalicylic acid,3TMS,isomer #1	CC(=O)N(C1=CC=C(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C	2089.3	Standard polar	33892256
N-acetyl-5-aminosalicylic acid,1TBDMS,isomer #1	CC(=O)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O)=C1	2376.5	Semi standard non polar	33892256
N-acetyl-5-aminosalicylic acid,1TBDMS,isomer #2	CC(=O)NC1=CC=C(O)C(C(=O)O[Si](C)(C)C(C)(C)C)=C1	2346.1	Semi standard non polar	33892256
N-acetyl-5-aminosalicylic acid,1TBDMS,isomer #3	CC(=O)N(C1=CC=C(O)C(C(=O)O)=C1)[Si](C)(C)C(C)(C)C	2241.8	Semi standard non polar	33892256
N-acetyl-5-aminosalicylic acid,2TBDMS,isomer #1	CC(=O)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)=C1	2629.9	Semi standard non polar	33892256
N-acetyl-5-aminosalicylic acid,2TBDMS,isomer #2	CC(=O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O)=C1)[Si](C)(C)C(C)(C)C	2484.5	Semi standard non polar	33892256
N-acetyl-5-aminosalicylic acid,2TBDMS,isomer #3	CC(=O)N(C1=CC=C(O)C(C(=O)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	2406.0	Semi standard non polar	33892256
N-acetyl-5-aminosalicylic acid,3TBDMS,isomer #1	CC(=O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	2636.7	Semi standard non polar	33892256
N-acetyl-5-aminosalicylic acid,3TBDMS,isomer #1	CC(=O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	2624.1	Standard non polar	33892256
N-acetyl-5-aminosalicylic acid,3TBDMS,isomer #1	CC(=O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	2498.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-acetyl-5-aminosalicylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-1900000000-788568304a3fcb1212fc	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-acetyl-5-aminosalicylic acid GC-MS (2 TMS) - 70eV, Positive	splash10-00e9-4092000000-adfef2d04d46a30ddaf2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-acetyl-5-aminosalicylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-acetyl-5-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 - N-acetyl-5-aminosalicylic acid LC-ESI-QFT , negative-QTOF	splash10-0udi-0900000000-1e2f1bce4213b28a08b1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-acetyl-5-aminosalicylic acid LC-ESI-QFT , positive-QTOF	splash10-004s-0900000000-3d690c93bc0cd137133a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-acetyl-5-aminosalicylic acid 35V, Negative-QTOF	splash10-0udi-0900000000-1e626a1ea4a9d218625a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-acetyl-5-aminosalicylic acid 35V, Positive-QTOF	splash10-004s-0900000000-09ddbe27b47765828bdf	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-acetyl-5-aminosalicylic acid 20V, Positive-QTOF	splash10-002r-0900000000-efb5e2918aaffb85b7c0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-acetyl-5-aminosalicylic acid 10V, Positive-QTOF	splash10-002b-0900000000-5a8bb7813f5fead99f64	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-acetyl-5-aminosalicylic acid 30V, Positive-QTOF	splash10-000i-0900000000-1a846d2e9239182a9278	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-acetyl-5-aminosalicylic acid 40V, Positive-QTOF	splash10-000i-0900000000-bf8e0d2800b3ac3084f8	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-acetyl-5-aminosalicylic acid 10V, Positive-QTOF	splash10-0udj-0900000000-2502f94152ad7435d799	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-acetyl-5-aminosalicylic acid 20V, Positive-QTOF	splash10-0udi-0900000000-8fe82461a601d6889e09	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-acetyl-5-aminosalicylic acid 40V, Positive-QTOF	splash10-0zgi-3900000000-b44f554108b57c1c658e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-acetyl-5-aminosalicylic acid 10V, Negative-QTOF	splash10-0f6x-0900000000-1be3bca40296d0ac1b39	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-acetyl-5-aminosalicylic acid 20V, Negative-QTOF	splash10-0udi-0900000000-60d134a7eebe401ea035	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-acetyl-5-aminosalicylic acid 40V, Negative-QTOF	splash10-0a4i-2900000000-bc8a4061be51b5a858b0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-acetyl-5-aminosalicylic acid 10V, Positive-QTOF	splash10-0f9j-0900000000-6fd2e59833a14933fdb8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-acetyl-5-aminosalicylic acid 20V, Positive-QTOF	splash10-000i-0900000000-4dc8b12a502c6b8d9ab8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-acetyl-5-aminosalicylic acid 40V, Positive-QTOF	splash10-0a4l-8900000000-cd2a7e9d392ad30f3b04	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-acetyl-5-aminosalicylic acid 10V, Negative-QTOF	splash10-0udl-0900000000-b80ce383de5e955e2409	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-acetyl-5-aminosalicylic acid 20V, Negative-QTOF	splash10-0zfr-0900000000-92302fe30467bdc8a2e8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-acetyl-5-aminosalicylic acid 40V, Negative-QTOF	splash10-0a59-0900000000-05197b74499be813eb5e	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹H 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

Cytoplasm

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Kidney
Liver

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
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	21761941	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Irritable bowel syndrome	21761941	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Ulcerative colitis	21761941	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Ulcerative colitis	17269711	details

Associated Disorders and Diseases

Disease References

Irritable bowel syndrome
Le Gall G, Noor SO, Ridgway K, Scovell L, Jamieson C, Johnson IT, Colquhoun IJ, Kemsley EK, Narbad A: Metabolomics of fecal extracts detects altered metabolic activity of gut microbiota in ulcerative colitis and irritable bowel syndrome. J Proteome Res. 2011 Sep 2;10(9):4208-18. doi: 10.1021/pr2003598. Epub 2011 Aug 8. [PubMed:21761941 ]
Ulcerative colitis
Le Gall G, Noor SO, Ridgway K, Scovell L, Jamieson C, Johnson IT, Colquhoun IJ, Kemsley EK, Narbad A: Metabolomics of fecal extracts detects altered metabolic activity of gut microbiota in ulcerative colitis and irritable bowel syndrome. J Proteome Res. 2011 Sep 2;10(9):4208-18. doi: 10.1021/pr2003598. Epub 2011 Aug 8. [PubMed:21761941 ] Marchesi JR, Holmes E, Khan F, Kochhar S, Scanlan P, Shanahan F, Wilson ID, Wang Y: Rapid and noninvasive metabonomic characterization of inflammatory bowel disease. J Proteome Res. 2007 Feb;6(2):546-51. [PubMed:17269711 ]

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

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

65512

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 N-acetyl-5-aminosalicylic acid (HMDB0060602)

MOL for HMDB0060602 (N-acetyl-5-aminosalicylic acid)

3D MOL for HMDB0060602 (N-acetyl-5-aminosalicylic acid)

3D SDF for HMDB0060602 (N-acetyl-5-aminosalicylic acid)

3D-SDF for HMDB0060602 (N-acetyl-5-aminosalicylic acid)

PDB for HMDB0060602 (N-acetyl-5-aminosalicylic acid)

3D PDB for HMDB0060602 (N-acetyl-5-aminosalicylic acid)

SMILES for HMDB0060602 (N-acetyl-5-aminosalicylic acid)

INCHI for HMDB0060602 (N-acetyl-5-aminosalicylic acid)

Structure for HMDB0060602 (N-acetyl-5-aminosalicylic acid)

3D Structure for HMDB0060602 (N-acetyl-5-aminosalicylic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra