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Showing metabocard for 3-Amino-4-hydroxybenzoic acid (HMDB0304941)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-10-01 18:03:14 UTC
Update Date2021-10-01 18:03:14 UTC
HMDB IDHMDB0304941
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Amino-4-hydroxybenzoic acid
Description3-Amino-4-hydroxybenzoic acid, also known as 3,4-ahba or cheetan, 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. 3-Amino-4-hydroxybenzoic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on 3-Amino-4-hydroxybenzoic acid.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304941 (3-Amino-4-hydroxybenzoic acid)


  Mrv1652310012120042D          

 11 11  0  0  0  0            999 V2000
    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
    0.0000   -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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   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  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
M  END
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3D MOL for HMDB0304941 (3-Amino-4-hydroxybenzoic acid)

HMDB0304941
     RDKit          3D

 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.1516    1.4277    0.2101 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131    0.4991    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207    0.7700    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217   -0.1599    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6264    0.1898    0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5226   -0.6764    0.0902 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9312    1.4844    0.6605 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8609   -1.4319   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4863   -1.7481   -0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499   -0.7799   -0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7934   -1.1210   -0.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7627    1.3700    1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3171    2.1808   -0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733    1.7788    0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8602    1.6113    1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6350   -2.1635   -0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7363   -2.7619   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5416   -0.4692   -0.4536 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
  5  6  2  0
  5  7  1  0
  4  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  2  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 11 18  1  0
M  END
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3D SDF for HMDB0304941 (3-Amino-4-hydroxybenzoic acid)


  Mrv1652310012120042D          

 11 11  0  0  0  0            999 V2000
    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
    0.0000   -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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   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  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304941

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
MRBKRZAPGUCWOS-UHFFFAOYSA-N

> <FORMULA>
C7H7NO3

> <MOLECULAR_WEIGHT>
153.137

> <EXACT_MASS>
153.042593089

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.319246938015912

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-amino-4-hydroxybenzoic acid

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
0.3545628689507071

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.482614516127311

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.091909987114521

> <JCHEM_PKA_STRONGEST_BASIC>
3.376264000498427

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
39.9955

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cheetan

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0304941 (3-Amino-4-hydroxybenzoic acid)

HMDB0304941
     RDKit          3D

 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.1516    1.4277    0.2101 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131    0.4991    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207    0.7700    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217   -0.1599    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6264    0.1898    0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5226   -0.6764    0.0902 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9312    1.4844    0.6605 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8609   -1.4319   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4863   -1.7481   -0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499   -0.7799   -0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7934   -1.1210   -0.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7627    1.3700    1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3171    2.1808   -0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733    1.7788    0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8602    1.6113    1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6350   -2.1635   -0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7363   -2.7619   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5416   -0.4692   -0.4536 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
  5  6  2  0
  5  7  1  0
  4  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  2  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 11 18  1  0
M  END
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PDB for HMDB0304941 (3-Amino-4-hydroxybenzoic acid)

HEADER    PROTEIN                                 01-OCT-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-OCT-21         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    4                                                            
CONECT   11    3                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0304941 (3-Amino-4-hydroxybenzoic acid)

COMPND    HMDB0304941
HETATM    1  N1  UNL     1      -2.152   1.428   0.210  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.113   0.499   0.032  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.221   0.770   0.224  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.222  -0.160   0.042  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.626   0.190   0.262  1.00  0.00           C  
HETATM    6  O1  UNL     1       3.523  -0.676   0.090  1.00  0.00           O  
HETATM    7  O2  UNL     1       2.931   1.484   0.660  1.00  0.00           O  
HETATM    8  C5  UNL     1       0.861  -1.432  -0.354  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.486  -1.748  -0.560  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.450  -0.780  -0.364  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.793  -1.121  -0.577  1.00  0.00           O  
HETATM   12  H1  UNL     1      -2.763   1.370   1.035  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.317   2.181  -0.482  1.00  0.00           H  
HETATM   14  H3  UNL     1       0.473   1.779   0.535  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.860   1.611   1.072  1.00  0.00           H  
HETATM   16  H5  UNL     1       1.635  -2.164  -0.498  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.736  -2.762  -0.873  1.00  0.00           H  
HETATM   18  H7  UNL     1      -3.542  -0.469  -0.454  1.00  0.00           H  
CONECT    1    2   12   13
CONECT    2    3    3   10
CONECT    3    4   14
CONECT    4    5    8    8
CONECT    5    6    6    7
CONECT    7   15
CONECT    8    9   16
CONECT    9   10   10   17
CONECT   10   11
CONECT   11   18
END
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SMILES for HMDB0304941 (3-Amino-4-hydroxybenzoic acid)

NC1=C(O)C=CC(=C1)C(O)=O
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INCHI for HMDB0304941 (3-Amino-4-hydroxybenzoic acid)

InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3,4-AHBAChEBI
3-Amino-4-hydroxybenzoateGenerator
CheetanHMDB
Chemical FormulaC7H7NO3
Average Molecular Weight153.137
Monoisotopic Molecular Weight153.042593089
IUPAC Name3-amino-4-hydroxybenzoic acid
Traditional Namecheetan
CAS Registry NumberNot Available
SMILES
NC1=C(O)C=CC(=C1)C(O)=O
InChI Identifier
InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)
InChI KeyMRBKRZAPGUCWOS-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
  • O-aminophenol
  • Aminophenol
  • Benzoyl
  • Aniline or substituted anilines
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Amino acid or derivatives
  • Amino acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Amine
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Primary amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot 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
logP0.67ALOGPS
logP0.35ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)5.09ChemAxon
pKa (Strongest Basic)3.38ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area83.55 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40 m³·mol⁻¹ChemAxon
Polarizability14.32 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]+133.20332859911
AllCCS[M+H-H2O]+128.69832859911
AllCCS[M+Na]+138.61432859911
AllCCS[M+NH4]+137.40332859911
AllCCS[M-H]-127.9932859911
AllCCS[M+Na-2H]-129.30332859911
AllCCS[M+HCOO]-130.80432859911
DeepCCS[M+H]+128.94430932474
DeepCCS[M-H]-125.11630932474
DeepCCS[M-2H]-162.48130932474
DeepCCS[M+Na]+137.95930932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.0321 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.94 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1038.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid324.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid80.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid206.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid84.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid283.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid295.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)126.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid707.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid63.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid882.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid229.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid294.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate488.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA301.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water222.5 seconds40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Amino-4-hydroxybenzoic acid,1TMS,isomer #1C[Si](C)(C)OC1=CC=C(C(=O)O)C=C1N1829.8Semi standard non polar33892256
3-Amino-4-hydroxybenzoic acid,1TMS,isomer #1C[Si](C)(C)OC1=CC=C(C(=O)O)C=C1N1765.6Standard non polar33892256
3-Amino-4-hydroxybenzoic acid,1TMS,isomer #1C[Si](C)(C)OC1=CC=C(C(=O)O)C=C1N2550.3Standard polar33892256
3-Amino-4-hydroxybenzoic acid,1TMS,isomer #2C[Si](C)(C)OC(=O)C1=CC=C(O)C(N)=C11850.6Semi standard non polar33892256
3-Amino-4-hydroxybenzoic acid,1TMS,isomer #2C[Si](C)(C)OC(=O)C1=CC=C(O)C(N)=C11742.3Standard non polar33892256
3-Amino-4-hydroxybenzoic acid,1TMS,isomer #2C[Si](C)(C)OC(=O)C1=CC=C(O)C(N)=C12773.8Standard polar33892256
3-Amino-4-hydroxybenzoic acid,1TMS,isomer #3C[Si](C)(C)NC1=CC(C(=O)O)=CC=C1O1906.8Semi standard non polar33892256
3-Amino-4-hydroxybenzoic acid,1TMS,isomer #3C[Si](C)(C)NC1=CC(C(=O)O)=CC=C1O1872.8Standard non polar33892256
3-Amino-4-hydroxybenzoic acid,1TMS,isomer #3C[Si](C)(C)NC1=CC(C(=O)O)=CC=C1O2615.4Standard polar33892256
3-Amino-4-hydroxybenzoic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C)C(N)=C11825.1Semi standard non polar33892256
3-Amino-4-hydroxybenzoic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C)C(N)=C11823.5Standard non polar33892256
3-Amino-4-hydroxybenzoic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C)C(N)=C12211.3Standard polar33892256
3-Amino-4-hydroxybenzoic acid,2TMS,isomer #2C[Si](C)(C)NC1=CC(C(=O)O)=CC=C1O[Si](C)(C)C1928.0Semi standard non polar33892256
3-Amino-4-hydroxybenzoic acid,2TMS,isomer #2C[Si](C)(C)NC1=CC(C(=O)O)=CC=C1O[Si](C)(C)C1981.1Standard non polar33892256
3-Amino-4-hydroxybenzoic acid,2TMS,isomer #2C[Si](C)(C)NC1=CC(C(=O)O)=CC=C1O[Si](C)(C)C2118.3Standard polar33892256
3-Amino-4-hydroxybenzoic acid,2TMS,isomer #3C[Si](C)(C)NC1=CC(C(=O)O[Si](C)(C)C)=CC=C1O1929.6Semi standard non polar33892256
3-Amino-4-hydroxybenzoic acid,2TMS,isomer #3C[Si](C)(C)NC1=CC(C(=O)O[Si](C)(C)C)=CC=C1O1916.3Standard non polar33892256
3-Amino-4-hydroxybenzoic acid,2TMS,isomer #3C[Si](C)(C)NC1=CC(C(=O)O[Si](C)(C)C)=CC=C1O2165.5Standard polar33892256
3-Amino-4-hydroxybenzoic acid,2TMS,isomer #4C[Si](C)(C)N(C1=CC(C(=O)O)=CC=C1O)[Si](C)(C)C1989.8Semi standard non polar33892256
3-Amino-4-hydroxybenzoic acid,2TMS,isomer #4C[Si](C)(C)N(C1=CC(C(=O)O)=CC=C1O)[Si](C)(C)C2001.2Standard non polar33892256
3-Amino-4-hydroxybenzoic acid,2TMS,isomer #4C[Si](C)(C)N(C1=CC(C(=O)O)=CC=C1O)[Si](C)(C)C2236.4Standard polar33892256
3-Amino-4-hydroxybenzoic acid,3TMS,isomer #1C[Si](C)(C)NC1=CC(C(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C1939.6Semi standard non polar33892256
3-Amino-4-hydroxybenzoic acid,3TMS,isomer #1C[Si](C)(C)NC1=CC(C(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C1940.4Standard non polar33892256
3-Amino-4-hydroxybenzoic acid,3TMS,isomer #1C[Si](C)(C)NC1=CC(C(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C1975.6Standard polar33892256
3-Amino-4-hydroxybenzoic acid,3TMS,isomer #2C[Si](C)(C)OC1=CC=C(C(=O)O)C=C1N([Si](C)(C)C)[Si](C)(C)C1969.0Semi standard non polar33892256
3-Amino-4-hydroxybenzoic acid,3TMS,isomer #2C[Si](C)(C)OC1=CC=C(C(=O)O)C=C1N([Si](C)(C)C)[Si](C)(C)C2052.1Standard non polar33892256
3-Amino-4-hydroxybenzoic acid,3TMS,isomer #2C[Si](C)(C)OC1=CC=C(C(=O)O)C=C1N([Si](C)(C)C)[Si](C)(C)C1983.0Standard polar33892256
3-Amino-4-hydroxybenzoic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)C1=CC=C(O)C(N([Si](C)(C)C)[Si](C)(C)C)=C11907.8Semi standard non polar33892256
3-Amino-4-hydroxybenzoic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)C1=CC=C(O)C(N([Si](C)(C)C)[Si](C)(C)C)=C11957.2Standard non polar33892256
3-Amino-4-hydroxybenzoic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)C1=CC=C(O)C(N([Si](C)(C)C)[Si](C)(C)C)=C11988.1Standard polar33892256
3-Amino-4-hydroxybenzoic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C11959.4Semi standard non polar33892256
3-Amino-4-hydroxybenzoic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C11974.2Standard non polar33892256
3-Amino-4-hydroxybenzoic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C11867.3Standard polar33892256
3-Amino-4-hydroxybenzoic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)O)C=C1N2109.8Semi standard non polar33892256
3-Amino-4-hydroxybenzoic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)O)C=C1N1989.2Standard non polar33892256
3-Amino-4-hydroxybenzoic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)O)C=C1N2609.4Standard polar33892256
3-Amino-4-hydroxybenzoic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O)C(N)=C12109.2Semi standard non polar33892256
3-Amino-4-hydroxybenzoic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O)C(N)=C11970.9Standard non polar33892256
3-Amino-4-hydroxybenzoic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O)C(N)=C12783.6Standard polar33892256
3-Amino-4-hydroxybenzoic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=CC(C(=O)O)=CC=C1O2210.6Semi standard non polar33892256
3-Amino-4-hydroxybenzoic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=CC(C(=O)O)=CC=C1O2083.7Standard non polar33892256
3-Amino-4-hydroxybenzoic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=CC(C(=O)O)=CC=C1O2572.5Standard polar33892256
3-Amino-4-hydroxybenzoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(N)=C12363.5Semi standard non polar33892256
3-Amino-4-hydroxybenzoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(N)=C12316.0Standard non polar33892256
3-Amino-4-hydroxybenzoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(N)=C12398.5Standard polar33892256
3-Amino-4-hydroxybenzoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC(C(=O)O)=CC=C1O[Si](C)(C)C(C)(C)C2477.2Semi standard non polar33892256
3-Amino-4-hydroxybenzoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC(C(=O)O)=CC=C1O[Si](C)(C)C(C)(C)C2424.4Standard non polar33892256
3-Amino-4-hydroxybenzoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC(C(=O)O)=CC=C1O[Si](C)(C)C(C)(C)C2324.3Standard polar33892256
3-Amino-4-hydroxybenzoic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O2449.5Semi standard non polar33892256
3-Amino-4-hydroxybenzoic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O2356.6Standard non polar33892256
3-Amino-4-hydroxybenzoic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O2347.9Standard polar33892256
3-Amino-4-hydroxybenzoic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C1=CC(C(=O)O)=CC=C1O)[Si](C)(C)C(C)(C)C2473.9Semi standard non polar33892256
3-Amino-4-hydroxybenzoic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C1=CC(C(=O)O)=CC=C1O)[Si](C)(C)C(C)(C)C2385.4Standard non polar33892256
3-Amino-4-hydroxybenzoic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C1=CC(C(=O)O)=CC=C1O)[Si](C)(C)C(C)(C)C2323.5Standard polar33892256
3-Amino-4-hydroxybenzoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C2633.1Semi standard non polar33892256
3-Amino-4-hydroxybenzoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C2592.9Standard non polar33892256
3-Amino-4-hydroxybenzoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C2366.6Standard polar33892256
3-Amino-4-hydroxybenzoic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)O)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2647.0Semi standard non polar33892256
3-Amino-4-hydroxybenzoic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)O)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2664.6Standard non polar33892256
3-Amino-4-hydroxybenzoic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)O)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2340.2Standard polar33892256
3-Amino-4-hydroxybenzoic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12626.4Semi standard non polar33892256
3-Amino-4-hydroxybenzoic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12590.6Standard non polar33892256
3-Amino-4-hydroxybenzoic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12340.7Standard polar33892256
3-Amino-4-hydroxybenzoic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12832.4Semi standard non polar33892256
3-Amino-4-hydroxybenzoic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12791.2Standard non polar33892256
3-Amino-4-hydroxybenzoic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12361.1Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-4-hydroxybenzoic acid 10V, Positive-QTOFsplash10-0udi-0900000000-c815ccf442c5c14dcf362021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-4-hydroxybenzoic acid 20V, Positive-QTOFsplash10-0a4i-2900000000-4d248e62e9e6351b91532021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-4-hydroxybenzoic acid 40V, Positive-QTOFsplash10-0ue9-9000000000-bfc5ff2f712b703ed4602021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-4-hydroxybenzoic acid 10V, Negative-QTOFsplash10-0zfr-0900000000-e4728ab2afe7bad0ae222021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-4-hydroxybenzoic acid 20V, Negative-QTOFsplash10-0pb9-1900000000-9426617120ce7fea1d252021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-4-hydroxybenzoic acid 40V, Negative-QTOFsplash10-0aor-9200000000-a04d450ab5bdfb7546c42021-10-22Wishart 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 ID58593
KEGG Compound IDC12115
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound65083
PDB IDNot Available
ChEBI ID29476
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]