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Showing metabocard for 3-Amino-5-hydroxybenzoic acid (HMDB0304942)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-10-01 18:03:43 UTC
Update Date2021-10-01 18:03:43 UTC
HMDB IDHMDB0304942
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Amino-5-hydroxybenzoic acid
Description
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304942 (3-Amino-5-hydroxybenzoic acid)


  Mrv1533004261501542D          

 11 11  0  0  0  0            999 V2000
    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
    2.1434   -0.4125    0.0000 O   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
    0.0000    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
   -0.7145   -1.2375    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
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3D MOL for HMDB0304942 (3-Amino-5-hydroxybenzoic acid)

HMDB0304942
     RDKit          3D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.6573   -1.2393    0.3037 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609   -0.4638    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948    0.9071    0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222    1.6189    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3395    3.0022    0.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8812    0.9712   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9406   -0.4239   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2248   -1.0848   -0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2398   -2.3351   -0.3761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3951   -0.3621   -0.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433   -1.0963    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648   -2.2179   -0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5231   -0.8576    0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    1.4387    0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4531    3.6036   -0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8243    1.4907   -0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2743   -0.7600   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -2.1915   -0.0572 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  2  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  5 15  1  0
  6 16  1  0
 10 17  1  0
 11 18  1  0
M  END
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3D SDF for HMDB0304942 (3-Amino-5-hydroxybenzoic acid)


  Mrv1533004261501542D          

 11 11  0  0  0  0            999 V2000
    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
    2.1434   -0.4125    0.0000 O   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
    0.0000    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
   -0.7145   -1.2375    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304942

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
QPEJHSFTZVMSJH-UHFFFAOYSA-N

> <FORMULA>
C7H7NO3

> <MOLECULAR_WEIGHT>
153.137

> <EXACT_MASS>
153.042593089

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.366845282436488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-amino-5-hydroxybenzoic acid

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
0.3433315981790158

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.837091791614577

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.5635039260538965

> <JCHEM_PKA_STRONGEST_BASIC>
2.8404757965657614

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
39.99550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
AHBA

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0304942 (3-Amino-5-hydroxybenzoic acid)

HMDB0304942
     RDKit          3D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.6573   -1.2393    0.3037 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609   -0.4638    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948    0.9071    0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222    1.6189    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3395    3.0022    0.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8812    0.9712   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9406   -0.4239   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2248   -1.0848   -0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2398   -2.3351   -0.3761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3951   -0.3621   -0.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433   -1.0963    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648   -2.2179   -0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5231   -0.8576    0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    1.4387    0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4531    3.6036   -0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8243    1.4907   -0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2743   -0.7600   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -2.1915   -0.0572 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  2  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  5 15  1  0
  6 16  1  0
 10 17  1  0
 11 18  1  0
M  END
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PDB for HMDB0304942 (3-Amino-5-hydroxybenzoic acid)

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    2                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0304942 (3-Amino-5-hydroxybenzoic acid)

COMPND    HMDB0304942
HETATM    1  N1  UNL     1       2.657  -1.239   0.304  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.461  -0.464   0.186  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.495   0.907   0.254  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.322   1.619   0.136  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.340   3.002   0.202  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.881   0.971  -0.048  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.941  -0.424  -0.121  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.225  -1.085  -0.316  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.240  -2.335  -0.376  1.00  0.00           O  
HETATM   10  O3  UNL     1      -3.395  -0.362  -0.433  1.00  0.00           O  
HETATM   11  C7  UNL     1       0.243  -1.096   0.000  1.00  0.00           C  
HETATM   12  H1  UNL     1       2.665  -2.218  -0.040  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.523  -0.858   0.722  1.00  0.00           H  
HETATM   14  H3  UNL     1       2.430   1.439   0.398  1.00  0.00           H  
HETATM   15  H4  UNL     1       0.453   3.604  -0.600  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.824   1.491  -0.145  1.00  0.00           H  
HETATM   17  H6  UNL     1      -4.274  -0.760  -0.066  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.192  -2.191  -0.057  1.00  0.00           H  
CONECT    1    2   12   13
CONECT    2    3    3   11
CONECT    3    4   14
CONECT    4    5    6    6
CONECT    5   15
CONECT    6    7   16
CONECT    7    8   11   11
CONECT    8    9    9   10
CONECT   10   17
CONECT   11   18
END
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SMILES for HMDB0304942 (3-Amino-5-hydroxybenzoic acid)

NC1=CC(O)=CC(=C1)C(O)=O
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INCHI for HMDB0304942 (3-Amino-5-hydroxybenzoic acid)

InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-AhbaChEBI
AHBAChEBI
3-Amino-5-hydroxybenzoateGenerator
Chemical FormulaC7H7NO3
Average Molecular Weight153.137
Monoisotopic Molecular Weight153.042593089
IUPAC Name3-amino-5-hydroxybenzoic acid
Traditional NameAHBA
CAS Registry NumberNot Available
SMILES
NC1=CC(O)=CC(=C1)C(O)=O
InChI Identifier
InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11)
InChI KeyQPEJHSFTZVMSJH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentHydroxybenzoic acid derivatives
Alternative Parents
Substituents
  • Aminobenzoic acid
  • Aminobenzoic acid or derivatives
  • Hydroxybenzoic acid
  • Benzoic acid
  • M-aminophenol
  • Aminophenol
  • Aniline or substituted anilines
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • 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 FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.63ALOGPS
logP0.34ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)4.56ChemAxon
pKa (Strongest Basic)2.84ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area83.55 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40 m³·mol⁻¹ChemAxon
Polarizability14.37 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
AllCCS[M+H]+132.82932859911
AllCCS[M+H-H2O]+128.30832859911
AllCCS[M+Na]+138.26232859911
AllCCS[M+NH4]+137.04632859911
AllCCS[M-H]-126.66332859911
AllCCS[M+Na-2H]-127.98232859911
AllCCS[M+HCOO]-129.48732859911
DeepCCS[M+H]+126.59430932474
DeepCCS[M-H]-122.76430932474
DeepCCS[M-2H]-160.15530932474
DeepCCS[M+Na]+135.59330932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Amino-5-hydroxybenzoic acid,1TMS,isomer #1C[Si](C)(C)OC1=CC(N)=CC(C(=O)O)=C11821.6Semi standard non polar33892256
3-Amino-5-hydroxybenzoic acid,1TMS,isomer #1C[Si](C)(C)OC1=CC(N)=CC(C(=O)O)=C11825.9Standard non polar33892256
3-Amino-5-hydroxybenzoic acid,1TMS,isomer #1C[Si](C)(C)OC1=CC(N)=CC(C(=O)O)=C12473.7Standard polar33892256
3-Amino-5-hydroxybenzoic acid,1TMS,isomer #2C[Si](C)(C)OC(=O)C1=CC(N)=CC(O)=C11825.8Semi standard non polar33892256
3-Amino-5-hydroxybenzoic acid,1TMS,isomer #2C[Si](C)(C)OC(=O)C1=CC(N)=CC(O)=C11823.7Standard non polar33892256
3-Amino-5-hydroxybenzoic acid,1TMS,isomer #2C[Si](C)(C)OC(=O)C1=CC(N)=CC(O)=C12501.3Standard polar33892256
3-Amino-5-hydroxybenzoic acid,1TMS,isomer #3C[Si](C)(C)NC1=CC(O)=CC(C(=O)O)=C11943.0Semi standard non polar33892256
3-Amino-5-hydroxybenzoic acid,1TMS,isomer #3C[Si](C)(C)NC1=CC(O)=CC(C(=O)O)=C12053.1Standard non polar33892256
3-Amino-5-hydroxybenzoic acid,1TMS,isomer #3C[Si](C)(C)NC1=CC(O)=CC(C(=O)O)=C12646.2Standard polar33892256
3-Amino-5-hydroxybenzoic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC(N)=CC(O[Si](C)(C)C)=C11854.1Semi standard non polar33892256
3-Amino-5-hydroxybenzoic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC(N)=CC(O[Si](C)(C)C)=C11883.1Standard non polar33892256
3-Amino-5-hydroxybenzoic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC(N)=CC(O[Si](C)(C)C)=C12139.7Standard polar33892256
3-Amino-5-hydroxybenzoic acid,2TMS,isomer #2C[Si](C)(C)NC1=CC(O[Si](C)(C)C)=CC(C(=O)O)=C11957.8Semi standard non polar33892256
3-Amino-5-hydroxybenzoic acid,2TMS,isomer #2C[Si](C)(C)NC1=CC(O[Si](C)(C)C)=CC(C(=O)O)=C12049.4Standard non polar33892256
3-Amino-5-hydroxybenzoic acid,2TMS,isomer #2C[Si](C)(C)NC1=CC(O[Si](C)(C)C)=CC(C(=O)O)=C12094.5Standard polar33892256
3-Amino-5-hydroxybenzoic acid,2TMS,isomer #3C[Si](C)(C)NC1=CC(O)=CC(C(=O)O[Si](C)(C)C)=C11957.2Semi standard non polar33892256
3-Amino-5-hydroxybenzoic acid,2TMS,isomer #3C[Si](C)(C)NC1=CC(O)=CC(C(=O)O[Si](C)(C)C)=C12053.7Standard non polar33892256
3-Amino-5-hydroxybenzoic acid,2TMS,isomer #3C[Si](C)(C)NC1=CC(O)=CC(C(=O)O[Si](C)(C)C)=C12187.6Standard polar33892256
3-Amino-5-hydroxybenzoic acid,2TMS,isomer #4C[Si](C)(C)N(C1=CC(O)=CC(C(=O)O)=C1)[Si](C)(C)C2033.4Semi standard non polar33892256
3-Amino-5-hydroxybenzoic acid,2TMS,isomer #4C[Si](C)(C)N(C1=CC(O)=CC(C(=O)O)=C1)[Si](C)(C)C2127.0Standard non polar33892256
3-Amino-5-hydroxybenzoic acid,2TMS,isomer #4C[Si](C)(C)N(C1=CC(O)=CC(C(=O)O)=C1)[Si](C)(C)C2350.6Standard polar33892256
3-Amino-5-hydroxybenzoic acid,3TMS,isomer #1C[Si](C)(C)NC1=CC(O[Si](C)(C)C)=CC(C(=O)O[Si](C)(C)C)=C11955.0Semi standard non polar33892256
3-Amino-5-hydroxybenzoic acid,3TMS,isomer #1C[Si](C)(C)NC1=CC(O[Si](C)(C)C)=CC(C(=O)O[Si](C)(C)C)=C12007.7Standard non polar33892256
3-Amino-5-hydroxybenzoic acid,3TMS,isomer #1C[Si](C)(C)NC1=CC(O[Si](C)(C)C)=CC(C(=O)O[Si](C)(C)C)=C11958.5Standard polar33892256
3-Amino-5-hydroxybenzoic acid,3TMS,isomer #2C[Si](C)(C)OC1=CC(C(=O)O)=CC(N([Si](C)(C)C)[Si](C)(C)C)=C11976.6Semi standard non polar33892256
3-Amino-5-hydroxybenzoic acid,3TMS,isomer #2C[Si](C)(C)OC1=CC(C(=O)O)=CC(N([Si](C)(C)C)[Si](C)(C)C)=C12104.8Standard non polar33892256
3-Amino-5-hydroxybenzoic acid,3TMS,isomer #2C[Si](C)(C)OC1=CC(C(=O)O)=CC(N([Si](C)(C)C)[Si](C)(C)C)=C12005.4Standard polar33892256
3-Amino-5-hydroxybenzoic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)C1=CC(O)=CC(N([Si](C)(C)C)[Si](C)(C)C)=C11984.9Semi standard non polar33892256
3-Amino-5-hydroxybenzoic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)C1=CC(O)=CC(N([Si](C)(C)C)[Si](C)(C)C)=C12137.0Standard non polar33892256
3-Amino-5-hydroxybenzoic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)C1=CC(O)=CC(N([Si](C)(C)C)[Si](C)(C)C)=C12063.9Standard polar33892256
3-Amino-5-hydroxybenzoic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=CC(N([Si](C)(C)C)[Si](C)(C)C)=C11959.6Semi standard non polar33892256
3-Amino-5-hydroxybenzoic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=CC(N([Si](C)(C)C)[Si](C)(C)C)=C12043.0Standard non polar33892256
3-Amino-5-hydroxybenzoic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=CC(N([Si](C)(C)C)[Si](C)(C)C)=C11882.7Standard polar33892256
3-Amino-5-hydroxybenzoic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC(N)=CC(C(=O)O)=C12087.8Semi standard non polar33892256
3-Amino-5-hydroxybenzoic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC(N)=CC(C(=O)O)=C12046.1Standard non polar33892256
3-Amino-5-hydroxybenzoic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC(N)=CC(C(=O)O)=C12543.1Standard polar33892256
3-Amino-5-hydroxybenzoic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1=CC(N)=CC(O)=C12083.7Semi standard non polar33892256
3-Amino-5-hydroxybenzoic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1=CC(N)=CC(O)=C12053.4Standard non polar33892256
3-Amino-5-hydroxybenzoic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1=CC(N)=CC(O)=C12563.7Standard polar33892256
3-Amino-5-hydroxybenzoic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=CC(O)=CC(C(=O)O)=C12242.6Semi standard non polar33892256
3-Amino-5-hydroxybenzoic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=CC(O)=CC(C(=O)O)=C12227.4Standard non polar33892256
3-Amino-5-hydroxybenzoic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=CC(O)=CC(C(=O)O)=C12611.3Standard polar33892256
3-Amino-5-hydroxybenzoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC(N)=CC(O[Si](C)(C)C(C)(C)C)=C12364.6Semi standard non polar33892256
3-Amino-5-hydroxybenzoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC(N)=CC(O[Si](C)(C)C(C)(C)C)=C12363.0Standard non polar33892256
3-Amino-5-hydroxybenzoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC(N)=CC(O[Si](C)(C)C(C)(C)C)=C12310.4Standard polar33892256
3-Amino-5-hydroxybenzoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C(=O)O)=C12516.2Semi standard non polar33892256
3-Amino-5-hydroxybenzoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C(=O)O)=C12439.0Standard non polar33892256
3-Amino-5-hydroxybenzoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C(=O)O)=C12296.9Standard polar33892256
3-Amino-5-hydroxybenzoic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=CC(O)=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C12477.5Semi standard non polar33892256
3-Amino-5-hydroxybenzoic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=CC(O)=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C12438.3Standard non polar33892256
3-Amino-5-hydroxybenzoic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=CC(O)=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C12356.3Standard polar33892256
3-Amino-5-hydroxybenzoic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C1=CC(O)=CC(C(=O)O)=C1)[Si](C)(C)C(C)(C)C2500.2Semi standard non polar33892256
3-Amino-5-hydroxybenzoic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C1=CC(O)=CC(C(=O)O)=C1)[Si](C)(C)C(C)(C)C2496.3Standard non polar33892256
3-Amino-5-hydroxybenzoic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C1=CC(O)=CC(C(=O)O)=C1)[Si](C)(C)C(C)(C)C2396.2Standard polar33892256
3-Amino-5-hydroxybenzoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C12626.4Semi standard non polar33892256
3-Amino-5-hydroxybenzoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C12612.9Standard non polar33892256
3-Amino-5-hydroxybenzoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C12347.9Standard polar33892256
3-Amino-5-hydroxybenzoic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12661.5Semi standard non polar33892256
3-Amino-5-hydroxybenzoic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12688.6Standard non polar33892256
3-Amino-5-hydroxybenzoic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12342.2Standard polar33892256
3-Amino-5-hydroxybenzoic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12625.1Semi standard non polar33892256
3-Amino-5-hydroxybenzoic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12697.4Standard non polar33892256
3-Amino-5-hydroxybenzoic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12381.4Standard polar33892256
3-Amino-5-hydroxybenzoic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12799.8Semi standard non polar33892256
3-Amino-5-hydroxybenzoic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12801.2Standard non polar33892256
3-Amino-5-hydroxybenzoic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12367.8Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-5-hydroxybenzoic acid 10V, Positive-QTOFsplash10-0udr-0900000000-ba283f72b938c6b6cefa2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-5-hydroxybenzoic acid 20V, Positive-QTOFsplash10-000i-0900000000-cbdc2022a0c2fc6e9aa22019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-5-hydroxybenzoic acid 40V, Positive-QTOFsplash10-00m0-9300000000-a65a9fd036150841f8d02019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-5-hydroxybenzoic acid 10V, Negative-QTOFsplash10-0udi-0900000000-67e6c2815ffe99acede92019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-5-hydroxybenzoic acid 20V, Negative-QTOFsplash10-0pb9-0900000000-882d0a5260e0f2bd4c3f2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-5-hydroxybenzoic acid 40V, Negative-QTOFsplash10-0a59-6900000000-7909b6f1065d5217134c2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-5-hydroxybenzoic acid 10V, Positive-QTOFsplash10-0udr-0900000000-0745cdcf3c75051303bd2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-5-hydroxybenzoic acid 20V, Positive-QTOFsplash10-0f79-1900000000-bd964a629af6138488442021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-5-hydroxybenzoic acid 40V, Positive-QTOFsplash10-014l-9100000000-106534294fa475abcd8a2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-5-hydroxybenzoic acid 10V, Negative-QTOFsplash10-0pb9-0900000000-0a683e0bb3a3aea9adbf2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-5-hydroxybenzoic acid 20V, Negative-QTOFsplash10-0a4i-0900000000-1b9c9be716fe2925b4232021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-5-hydroxybenzoic acid 40V, Negative-QTOFsplash10-00kf-9100000000-8d1e0a6967f2c7ecda592021-10-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC12107
BioCyc IDCPD-10231
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound127115
PDB IDNot Available
ChEBI ID29507
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. National Institute of Environmental Health Science (NIEHS) [Link]