PhytoHub: Showing entry for Gentisic acid

Gentisic acid

Identification

PhytoHub ID

PHUB000308

Name

Gentisic acid

Systematic Name

2,5-dihydroxybenzoic acid

Synonyms

2,5-Dihydroxybenzoic acid
5-Hydroxy-salicylic acid
hydroquinone carboxylic acid

CAS Number

490-79-9

Average Mass

154.121

Monoisotopic Mass

154.026608673

Chemical Formula

C₇H₆O₄

IUPAC Name

2,5-dihydroxybenzoic acid

InChI Key

WXTMDXOMEHJXQO-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)

SMILES

OC(=O)C1=C(O)C=CC(O)=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.23e+01 g/l
LogS (ALOGPS): -1.10
LogP (ALOGPS): 1.23
Hydrogen Acceptors: 4
Hydrogen Donors: 3
Rotatable Bond Count: 1
Polar Surface Area: 77.76
Refractivity: 37.275999999999996
Polarizability: 13.769996529353268
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -5.9344305698921325
pKa (strongest acidic): 2.528177670281407
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

Taxonomy as Metabolite

Metabolite Family: (Poly)phenol metabolites
Metabolite Class: Phenolic acid metabolites
Metabolite Sub-class: Benzoic and hippuric acids

Classyfire Taxonomy

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

Spectra from Phytohub

Spectrum Type	Instrument Type	Technology	Ion Mode	Collision Energy	View
GC-MS	GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)	Not Available	Positive	Not Available	View Spectrum
GC-MS	GC-MS	Not Available	Not Available	Not Available	View Spectrum
GC-MS	EI-B	instrument=JEOL JMS-D-300	positive	Not Available	View Spectrum
GC-MS	EI-B	instrument=GCMS-2010 Plus, Shimadzu	positive	Not Available	View Spectrum
GC-MS	GC-EI-TOF	instrument=Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies	positive	Not Available	View Spectrum
GC-MS	GC-MS	Not Available	Not Available	Not Available	View Spectrum
GC-MS	GC-EI-TOF	instrument=Leco Pegasus IV	positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, energy0	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=CC=C1O[Si](C)(C)C)	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, energy0	Ei	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)C1=CC(O)=CC=C1O)	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC1=CC=C(O)C=C1C(=O)O)	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC1=CC=C(O)C(C(=O)O)=C1)	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=CC=C1O)	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)C1=CC(O)=CC=C1O[Si](C)(C)C)	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC1=CC=C(O[Si](C)(C)C)C(C(=O)O)=C1)	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=CC=C1O)	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)OC1=CC=C(O)C=C1C(=O)O)	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)OC1=CC=C(O)C(C(=O)O)=C1)	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1O)	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=CC=C1O[Si](C)(C)C(C)(C)C)	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)OC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O)=C1)	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C)	Positive	Not Available	View Spectrum
LC-MS/MS	Quattro_QQQ	delivery=Flow_Injection analyzer=Triple_Quad	Negative	10V	View Spectrum
LC-MS/MS	Quattro_QQQ	delivery=Flow_Injection analyzer=Triple_Quad	Negative	25V	View Spectrum
LC-MS/MS	Quattro_QQQ	delivery=Flow_Injection analyzer=Triple_Quad	Negative	40V	View Spectrum
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Not Available	Negative	10V	View Spectrum
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Not Available	Negative	20V	View Spectrum
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Not Available	Negative	30V	View Spectrum
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Not Available	Negative	40V	View Spectrum
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Not Available	Negative	50V	View Spectrum
LC-MS/MS	MALDI-TOF (Voyager DE-PRO, Applied Biosystems)	Not Available	Positive	V	View Spectrum
LC-MS/MS	MALDI-TOF (Voyager DE-PRO, Applied Biosystems)	Not Available	Negative	V	View Spectrum
LC-MS/MS	MALDI-TOF (Voyager DE-PRO, Applied Biosystems)	Not Available	Positive	V	View Spectrum
LC-MS/MS	MALDI-TOF (Voyager DE-PRO, Applied Biosystems)	Not Available	Negative	V	View Spectrum
LC-MS/MS	MALDI-TOF (Voyager DE-PRO, Applied Biosystems)	Not Available	Positive	V	View Spectrum
LC-MS/MS	LC-ESI-QTOF (UPLC Q-Tof Premier, Waters)	Not Available	Positive	V	View Spectrum
LC-MS/MS	LC-ESI-QTOF (UPLC Q-Tof Premier, Waters)	Not Available	Negative	V	View Spectrum
LC-MS/MS	ESI-TOF	Not Available	Negative	V	View Spectrum
LC-MS/MS	ESI-TOF	Not Available	Negative	10V	View Spectrum
LC-MS/MS	ESI-TOF	From Sumner Library	Negative	V	View Spectrum
LC-MS/MS	ESI-TOF	From Sumner Library	Negative	10V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID	Positive	10V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID	Positive	20V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID	Positive	40V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID	Negative	10V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID	Negative	20V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID	Negative	40V	View Spectrum

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

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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Showing entry for Gentisic acid