precursor

Showing entry for 2,3-Dihydroxybenzoic acid

Identification

PhytoHub ID
PHUB000290
Name
2,3-Dihydroxybenzoic acid
Systematic Name
Not Available
Synonyms
  • o-Pyrocatechuic acid
CAS Number
Not Available
Average Mass
154.121
Monoisotopic Mass
154.026608673
Chemical Formula
C7H6O4
IUPAC Name
2,3-dihydroxybenzoic acid
InChI Key
GLDQAMYCGOIJDV-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)
SMILES
OC(=O)C1=C(O)C(O)=CC=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
6.88e+00 g/l
LogS (ALOGPS)
-1.35
LogP (ALOGPS)
1.42
Hydrogen Acceptors
4
Hydrogen Donors
3
Rotatable Bond Count
1
Polar Surface Area
77.76
Refractivity
37.275999999999996
Polarizability
13.726864565605283
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-6.335994161973776
pKa (strongest acidic)
2.558862406726723
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxybenzoic acids

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Benzene and substituted derivatives
Super-class
Benzenoids
Sub-class
Benzoic acids and derivatives
Direct Parent Name
Salicylic acids
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzoic acids", "Benzoyl derivatives", "Carboxylic acids", "Catechols", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Organooxygen compounds", "Vinylogous acids"]
External Descriptor Annotations
["dihydroxybenzoic acid"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Benzoic acid", "Benzoyl", "Carboxylic acid", "Carboxylic acid derivative", "Catechol", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Salicylic acid", "Vinylogous acid"]

Spectra from Phytohub

Spectrum TypeInstrument TypeTechnologyIon ModeCollision EnergyView
GC-MSGC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)Not AvailablePositiveNot AvailableView Spectrum
GC-MSGC-MSNot AvailableNot AvailableNot AvailableView Spectrum
GC-MSGC-EI-TOFinstrument=Pegasus III TOF-MS system, Leco; GC 6890, Agilent TechnologiespositiveNot AvailableView Spectrum
GC-MSGC-MSNot AvailableNot AvailableNot AvailableView Spectrum
GC-MSGC-EI-TOFinstrument=Leco Pegasus IVpositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C)PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0EiNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0EiNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)C1=CC=CC(O)=C1O)PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC1=C(O)C=CC=C1C(=O)O)PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC1=CC=CC(C(=O)O)=C1O)PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O)PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)C1=CC=CC(O)=C1O[Si](C)(C)C)PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC1=CC=CC(C(=O)O)=C1O[Si](C)(C)C)PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(O)=C1O)PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)OC1=C(O)C=CC=C1C(=O)O)PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)OC1=CC=CC(C(=O)O)=C1O)PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1O)PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(O)=C1O[Si](C)(C)C(C)(C)C)PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)OC1=CC=CC(C(=O)O)=C1O[Si](C)(C)C(C)(C)C)PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C)PositiveNot AvailableView Spectrum
LC-MS/MSQuattro_QQQdelivery=Flow_Injection analyzer=Triple_QuadNegative10VView Spectrum
LC-MS/MSQuattro_QQQdelivery=Flow_Injection analyzer=Triple_QuadNegative25VView Spectrum
LC-MS/MSQuattro_QQQdelivery=Flow_Injection analyzer=Triple_QuadNegative40VView Spectrum
LC-MS/MSLinear Ion Trapinstrument=Thermo Finnigan LTQnegativeVView Spectrum
LC-MS/MSNot Availableinstrument=Q-Exactive PlusnegativeVView Spectrum
LC-MS/MSLinear Ion Trapinstrument=Thermo Finnigan LTQpositiveVView Spectrum
LC-MS/MSLinear Ion Trapinstrument=Thermo Finnigan LTQpositiveVView Spectrum
LC-MS/MSNot AvailableNot AvailableNegative40VView Spectrum
LC-MS/MSNot AvailableNot AvailableNegative35VView Spectrum
LC-MS/MSNot AvailableNot AvailableNegative35VView Spectrum
LC-MS/MSNot AvailableNot AvailableNegative20VView Spectrum
LC-MS/MSNot AvailableNot AvailableNegative10VView Spectrum
LC-MS/MSLC-ESI-QUNKNOWNNegative40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Positive10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Positive20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Positive40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Negative10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Negative20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Negative40VView Spectrum

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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