Hmdb loader

Showing metabocard for 3-Aminosalicylic acid (HMDB0001972)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (41) Show 41 proteinsXML
enzymes (41) Show 41 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-05-22 14:17:30 UTC
Update Date2023-02-21 17:16:00 UTC
HMDB IDHMDB0001972
Secondary Accession Numbers
  • HMDB01972
Metabolite Identification
Common Name3-Aminosalicylic acid
Description3-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
Data?1676999760
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001972 (3-Aminosalicylic acid)


  Mrv1652305261923562D          

 11 11  0  0  0  0            999 V2000
   15.7468   -4.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8903   -3.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4612   -3.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3193   -4.0054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4612   -4.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8903   -4.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6047   -4.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1758   -4.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6047   -5.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1758   -5.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8903   -5.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
Download

3D MOL for HMDB0001972 (3-Aminosalicylic acid)

HMDB0001972
     RDKit          3D
3-Aminosalicylic acid
 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.7485    0.4417    0.0293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302   -0.1056    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2660   -1.4816   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -2.0336   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1113   -1.2248   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9835    0.1600    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1463    1.0155    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9880    2.2476    0.2569 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4155    0.4922    0.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2985    0.6721    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541    2.0476    0.2008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860    0.7844   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2243    0.4739    0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1287   -2.1381   -0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121   -3.1188   -0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1027   -1.6351   -0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2401    0.9131    0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3620    2.4896    0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  2  0
 10 11  1  0
 10  2  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  9 17  1  0
 11 18  1  0
M  END
Download

3D SDF for HMDB0001972 (3-Aminosalicylic acid)


  Mrv1652305261923562D          

 11 11  0  0  0  0            999 V2000
   15.7468   -4.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8903   -3.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4612   -3.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3193   -4.0054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4612   -4.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8903   -4.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6047   -4.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1758   -4.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6047   -5.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1758   -5.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8903   -5.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001972

> <DATABASE_NAME>
hmdb

> <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

> <FORMULA>
C7H7NO3

> <MOLECULAR_WEIGHT>
153.1354

> <EXACT_MASS>
153.042593095

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.207718235003243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-amino-2-hydroxybenzoic acid

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
0.2681826492895986

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.576667438591478

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.897235598868044

> <JCHEM_PKA_STRONGEST_BASIC>
4.171319239599627

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
39.99550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-aminosalicylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0001972 (3-Aminosalicylic acid)

HMDB0001972
     RDKit          3D
3-Aminosalicylic acid
 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.7485    0.4417    0.0293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302   -0.1056    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2660   -1.4816   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -2.0336   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1113   -1.2248   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9835    0.1600    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1463    1.0155    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9880    2.2476    0.2569 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4155    0.4922    0.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2985    0.6721    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541    2.0476    0.2008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860    0.7844   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2243    0.4739    0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1287   -2.1381   -0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121   -3.1188   -0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1027   -1.6351   -0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2401    0.9131    0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3620    2.4896    0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  2  0
 10 11  1  0
 10  2  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  9 17  1  0
 11 18  1  0
M  END
Download

PDB for HMDB0001972 (3-Aminosalicylic acid)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  O   UNK     0      29.394  -8.247   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      33.395  -5.937   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      30.728  -5.937   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      36.063  -7.477   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      30.728  -7.477   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      33.395  -7.477   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      34.729  -8.247   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      32.061  -8.247   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      34.729  -9.787   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      32.061  -9.787   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      33.395 -10.557   0.000  0.00  0.00           C+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    5                                                            
CONECT    4    7                                                            
CONECT    5    1    3    8                                                  
CONECT    6    2    7    8                                                  
CONECT    7    4    6    9                                                  
CONECT    8    5    6   10                                                  
CONECT    9    7   11                                                       
CONECT   10    8   11                                                       
CONECT   11    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
Download

3D PDB for HMDB0001972 (3-Aminosalicylic acid)

COMPND    HMDB0001972
HETATM    1  N1  UNL     1      -2.749   0.442   0.029  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.430  -0.106   0.005  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.266  -1.482  -0.108  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.001  -2.034  -0.134  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.111  -1.225  -0.048  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.983   0.160   0.066  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.146   1.015   0.156  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.988   2.248   0.257  1.00  0.00           O  
HETATM    9  O2  UNL     1       3.416   0.492   0.133  1.00  0.00           O  
HETATM   10  C7  UNL     1      -0.299   0.672   0.088  1.00  0.00           C  
HETATM   11  O3  UNL     1      -0.454   2.048   0.201  1.00  0.00           O  
HETATM   12  H1  UNL     1      -3.186   0.784  -0.854  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.224   0.474   0.954  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.129  -2.138  -0.177  1.00  0.00           H  
HETATM   15  H4  UNL     1       0.112  -3.119  -0.223  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.103  -1.635  -0.066  1.00  0.00           H  
HETATM   17  H6  UNL     1       4.240   0.913   0.513  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.362   2.490   0.223  1.00  0.00           H  
CONECT    1    2   12   13
CONECT    2    3    3   10
CONECT    3    4   14
CONECT    4    5    5   15
CONECT    5    6   16
CONECT    6    7   10   10
CONECT    7    8    8    9
CONECT    9   17
CONECT   10   11
CONECT   11   18
END
Download

SMILES for HMDB0001972 (3-Aminosalicylic acid)

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

INCHI for HMDB0001972 (3-Aminosalicylic acid)

InChI=1S/C7H7NO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,8H2,(H,10,11)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-AminosalicylateGenerator
3-Amino salicylateHMDB
3-Amino salicylic acidHMDB
3-Amino-(8ci)salicylateHMDB
3-Amino-(8ci)salicylic acidHMDB
3-Amino-2-hydroxy-(9ci)benzoateHMDB
3-Amino-2-hydroxy-(9ci)benzoic acidHMDB
3-Amino-2-hydroxy-benzoateHMDB
3-Amino-2-hydroxy-benzoic acidHMDB
3-Amino-2-hydroxybenzoateHMDB
3-Amino-2-hydroxybenzoic acidHMDB
3-Amino-salicylateHMDB
3-Amino-salicylic acidHMDB
DesacetyleupaserrinHMDB
ParasalHMDB
PaserHMDB
Chemical FormulaC7H7NO3
Average Molecular Weight153.1354
Monoisotopic Molecular Weight153.042593095
IUPAC Name3-amino-2-hydroxybenzoic acid
Traditional Name3-aminosalicylic acid
CAS Registry Number570-23-0
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 KeyIQGMRVWUTCYCST-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentAminosalicylic 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 FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-MetCCS_train_neg122.06830932474
[M-H]-Not Available122.068http://allccs.zhulab.cn/database/detail?ID=AllCCS00000303
Predicted Molecular Properties
PropertyValueSource
Water Solubility10.4 g/LALOGPS
logP0.84ALOGPS
logP0.27ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)2.9ChemAxon
pKa (Strongest Basic)4.17ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area83.55 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40 m³·mol⁻¹ChemAxon
Polarizability14.21 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+131.6131661259
DarkChem[M-H]-126.36831661259
AllCCS[M+H]+133.23532859911
AllCCS[M-H]-126.84232859911
DeepCCS[M+H]+132.1830932474
DeepCCS[M-H]-129.4930932474
DeepCCS[M-2H]-166.35330932474
DeepCCS[M+Na]+141.25130932474
AllCCS[M+H]+133.232859911
AllCCS[M+H-H2O]+128.732859911
AllCCS[M+NH4]+137.532859911
AllCCS[M+Na]+138.732859911
AllCCS[M-H]-126.832859911
AllCCS[M+Na-2H]-128.232859911
AllCCS[M+HCOO]-129.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Aminosalicylic acidNC1=CC=CC(C(O)=O)=C1O2846.7Standard polar33892256
3-Aminosalicylic acidNC1=CC=CC(C(O)=O)=C1O1670.9Standard non polar33892256
3-Aminosalicylic acidNC1=CC=CC(C(O)=O)=C1O1587.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Aminosalicylic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=CC(N)=C1O1704.4Semi standard non polar33892256
3-Aminosalicylic acid,1TMS,isomer #2C[Si](C)(C)OC1=C(N)C=CC=C1C(=O)O1730.3Semi standard non polar33892256
3-Aminosalicylic acid,1TMS,isomer #3C[Si](C)(C)NC1=CC=CC(C(=O)O)=C1O1817.7Semi standard non polar33892256
3-Aminosalicylic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=CC(N)=C1O[Si](C)(C)C1770.6Semi standard non polar33892256
3-Aminosalicylic acid,2TMS,isomer #2C[Si](C)(C)NC1=CC=CC(C(=O)O[Si](C)(C)C)=C1O1783.5Semi standard non polar33892256
3-Aminosalicylic acid,2TMS,isomer #3C[Si](C)(C)NC1=CC=CC(C(=O)O)=C1O[Si](C)(C)C1851.0Semi standard non polar33892256
3-Aminosalicylic acid,2TMS,isomer #4C[Si](C)(C)N(C1=CC=CC(C(=O)O)=C1O)[Si](C)(C)C1820.3Semi standard non polar33892256
3-Aminosalicylic acid,3TMS,isomer #1C[Si](C)(C)NC1=CC=CC(C(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C1868.6Semi standard non polar33892256
3-Aminosalicylic acid,3TMS,isomer #1C[Si](C)(C)NC1=CC=CC(C(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C1833.9Standard non polar33892256
3-Aminosalicylic acid,3TMS,isomer #1C[Si](C)(C)NC1=CC=CC(C(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C1962.0Standard polar33892256
3-Aminosalicylic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C1=CC=CC(N([Si](C)(C)C)[Si](C)(C)C)=C1O1813.8Semi standard non polar33892256
3-Aminosalicylic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C1=CC=CC(N([Si](C)(C)C)[Si](C)(C)C)=C1O1874.3Standard non polar33892256
3-Aminosalicylic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C1=CC=CC(N([Si](C)(C)C)[Si](C)(C)C)=C1O1951.0Standard polar33892256
3-Aminosalicylic acid,3TMS,isomer #3C[Si](C)(C)OC1=C(C(=O)O)C=CC=C1N([Si](C)(C)C)[Si](C)(C)C1846.7Semi standard non polar33892256
3-Aminosalicylic acid,3TMS,isomer #3C[Si](C)(C)OC1=C(C(=O)O)C=CC=C1N([Si](C)(C)C)[Si](C)(C)C1970.9Standard non polar33892256
3-Aminosalicylic acid,3TMS,isomer #3C[Si](C)(C)OC1=C(C(=O)O)C=CC=C1N([Si](C)(C)C)[Si](C)(C)C1946.3Standard polar33892256
3-Aminosalicylic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=CC(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C1872.4Semi standard non polar33892256
3-Aminosalicylic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=CC(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C1937.5Standard non polar33892256
3-Aminosalicylic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=CC(N([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C1847.7Standard polar33892256
3-Aminosalicylic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(N)=C1O1955.3Semi standard non polar33892256
3-Aminosalicylic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=C(N)C=CC=C1C(=O)O2019.6Semi standard non polar33892256
3-Aminosalicylic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=CC=CC(C(=O)O)=C1O2104.0Semi standard non polar33892256
3-Aminosalicylic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(N)=C1O[Si](C)(C)C(C)(C)C2248.2Semi standard non polar33892256
3-Aminosalicylic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C1O2261.1Semi standard non polar33892256
3-Aminosalicylic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=CC=CC(C(=O)O)=C1O[Si](C)(C)C(C)(C)C2337.0Semi standard non polar33892256
3-Aminosalicylic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C1=CC=CC(C(=O)O)=C1O)[Si](C)(C)C(C)(C)C2306.3Semi standard non polar33892256
3-Aminosalicylic acid,3TBDMS,isomer #1CC(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)C2520.8Semi standard non polar33892256
3-Aminosalicylic acid,3TBDMS,isomer #1CC(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)C2461.6Standard non polar33892256
3-Aminosalicylic acid,3TBDMS,isomer #1CC(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)C2358.0Standard polar33892256
3-Aminosalicylic acid,3TBDMS,isomer #2CC(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)=C1O2473.1Semi standard non polar33892256
3-Aminosalicylic acid,3TBDMS,isomer #2CC(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)=C1O2479.0Standard non polar33892256
3-Aminosalicylic acid,3TBDMS,isomer #2CC(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)=C1O2313.3Standard polar33892256
3-Aminosalicylic acid,3TBDMS,isomer #3CC(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)C2516.5Semi standard non polar33892256
3-Aminosalicylic acid,3TBDMS,isomer #3CC(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)C2560.3Standard non polar33892256
3-Aminosalicylic acid,3TBDMS,isomer #3CC(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)C2313.5Standard polar33892256
3-Aminosalicylic acid,4TBDMS,isomer #1CC(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)C2695.0Semi standard non polar33892256
3-Aminosalicylic acid,4TBDMS,isomer #1CC(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)C2700.7Standard non polar33892256
3-Aminosalicylic acid,4TBDMS,isomer #1CC(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)C2345.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Aminosalicylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0zg0-3900000000-4d7141e8d15281687d8a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Aminosalicylic acid GC-MS (2 TMS) - 70eV, Positivesplash10-00e9-5090000000-cda2ecb81897c8c267862017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Aminosalicylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Aminosalicylic acid Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-000i-0900000000-d5138de5f78a385309392012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Aminosalicylic acid Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-053u-9500000000-9f53b1a2a70325e646592012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Aminosalicylic acid Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-03e9-9000000000-429051a65e5f480607342012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Aminosalicylic acid 40V, Positive-QTOFsplash10-0il0-9000000000-65d9d31a1ef1458009982021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Aminosalicylic acid 20V, Positive-QTOFsplash10-0a5i-5900000000-5e487b4d3f15751bc4212021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Aminosalicylic acid 10V, Positive-QTOFsplash10-000i-0900000000-31f47e60332bc9d52dc52021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Aminosalicylic acid 10V, Positive-QTOFsplash10-0udr-0900000000-8425e1c663c71cc511d32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Aminosalicylic acid 20V, Positive-QTOFsplash10-052r-0900000000-172aee9b7359303e10c22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Aminosalicylic acid 40V, Positive-QTOFsplash10-0j4r-9100000000-950800697f9bff7289f22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Aminosalicylic acid 10V, Negative-QTOFsplash10-0zfr-0900000000-aa836fb2fc67f63db2332017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Aminosalicylic acid 20V, Negative-QTOFsplash10-0a4i-0900000000-58071ddcf3a0740544ca2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Aminosalicylic acid 40V, Negative-QTOFsplash10-0a4i-8900000000-17de825134e6f524833b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Aminosalicylic acid 10V, Negative-QTOFsplash10-0pb9-0900000000-e4c17c861600059f62f12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Aminosalicylic acid 20V, Negative-QTOFsplash10-0a4i-0900000000-875d8abd6f6773a406342021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Aminosalicylic acid 40V, Negative-QTOFsplash10-0a4i-8900000000-31add9efac626141a7022021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Aminosalicylic acid 10V, Positive-QTOFsplash10-000i-0900000000-5c7b22ca6fc7c2720a342021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Aminosalicylic acid 20V, Positive-QTOFsplash10-052r-0900000000-581f1d3a5b39a5252c082021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Aminosalicylic acid 40V, Positive-QTOFsplash10-0f89-9100000000-729349d7e8bae587ccbe2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)2012-12-05Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2012-12-05Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot Available
Normal
      Not Available
 details
UrineDetected and Quantified0.032 umol/mmol creatinineAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022771
KNApSAcK IDNot Available
Chemspider ID61723
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAminosalicylic acid
METLIN ID6409
PubChem Compound68443
PDB IDNot Available
ChEBI ID1162549
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General ReferencesNot 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
General function:
Involved in acetyltransferase activity
Specific function:
Not Available
Gene Name:
NAT2
Uniprot ID:
A4Z6T7
Molecular weight:
33570.2
Enzyme Details
5. Arylamine N-acetyltransferase 2
General function:
Involved in acetyltransferase activity
Specific function:
Not Available
Gene Name:
NAT2
Uniprot ID:
A4Z6T8
Molecular weight:
33572.3
Enzyme Details
6. Arylamine N-acetyltransferase 2
General function:
Involved in acetyltransferase activity
Specific function:
Not Available
Gene Name:
NAT2
Uniprot ID:
A4Z6T9
Molecular weight:
33542.2
Enzyme Details
7. Arylamine N-acetyltransferase 2
General function:
Involved in acetyltransferase activity
Specific function:
Not Available
Gene Name:
NAT2
Uniprot ID:
A4Z6U4
Molecular weight:
33542.2
Enzyme Details
8. Arylamine N-acetyltransferase 2
General function:
Involved in acetyltransferase activity
Specific function:
Not Available
Gene Name:
NAT2
Uniprot ID:
A4Z6U6
Molecular weight:
33574.3
Enzyme Details
9. Arylamine N-acetyltransferase 2
General function:
Involved in acetyltransferase activity
Specific function:
Not Available
Gene Name:
NAT2
Uniprot ID:
A4Z6U7
Molecular weight:
33528.2
Enzyme Details
10. Arylamine N-acetyltransferase 2
General function:
Involved in acetyltransferase activity
Specific function:
Not Available
Gene Name:
NAT2
Uniprot ID:
A4Z6U9
Molecular weight:
33530.2

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

Show all enzymes and transporters