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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2012-09-11 17:31:55 UTC

Update Date

2023-02-21 17:19:00 UTC

HMDB ID

HMDB0029666

Secondary Accession Numbers

HMDB29666

Metabolite Identification

Common Name

2,4-Dihydroxybenzoic acid

Description

2,4-Dihydroxybenzoic acid 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. 2,4-Dihydroxybenzoic acid is a mild and phenolic tasting compound. 2,4-Dihydroxybenzoic acid is found, on average, in the highest concentration within american cranberries (Vaccinium macrocarpon) and olives (Olea europaea). 2,4-Dihydroxybenzoic acid has also been detected, but not quantified in, several different foods, such as coffee and coffee products, alcoholic beverages, robusta coffees (Coffea canephora), arabica coffees (Coffea arabica), and fruits. This could make 2,4-dihydroxybenzoic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,4-Dihydroxybenzoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2,4-Dihydroxybenzoate	Generator
24-Dihydroxybenzoic acid	ChEMBL, HMDB
24-Dihydroxy-benzoic acid	ChEMBL, HMDB
Beta-Resorcylic acid	ChEMBL, HMDB, MeSH
24-Dihydroxybenzoate	Generator, HMDB
24-Dihydroxy-benzoate	Generator, HMDB
b-Resorcylate	Generator, HMDB
b-Resorcylic acid	Generator, HMDB
beta-Resorcylate	Generator, HMDB
β-resorcylate	Generator, HMDB
β-resorcylic acid	Generator, HMDB
2,4-DHBA	HMDB
2,4-Dihydroxy-benzoic acid	HMDB
4-Carboxyresorcinol	HMDB
4-Hydroxysalicylic acid	HMDB
b-Resorcylic acid, 8ci	HMDB
beta-Resorcinolic acid	HMDB
FEMA 3798	HMDB
P-Hydroxysalicylic acid	HMDB
Resorcinol-4-carboxylic acid	HMDB
Resorcylic acid, beta	HMDB
beta-Resorcylic acid, monosodium salt	MeSH, HMDB
beta-Resorcylic acid, sodium salt	MeSH, HMDB
beta-Resorcylic acid, lead salt	MeSH, HMDB

Chemical Formula

C₇H₆O₄

Average Molecular Weight

154.121

Monoisotopic Molecular Weight

154.026608673

IUPAC Name

2,4-dihydroxybenzoic acid

Traditional Name

2,4-dihydroxybenzoic acid

CAS Registry Number

89-86-1

SMILES

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

InChI Identifier

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

InChI Key

UIAFKZKHHVMJGS-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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hydroxybenzoic acid derivatives

Alternative Parents

Substituents

Dihydroxybenzoic acid
Hydroxybenzoic acid
Salicylic acid
Salicylic acid or derivatives
Benzoic acid
Benzoyl
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Vinylogous acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 19812218)

Excreta

Biofluid or Excreta

Urine (PMID: 12771321)

Cellular substructure

Extracellular (HMDB: HMDB0029666)
Cytoplasm (HMDB: HMDB0029666)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029666)

Source

Exogenous

Exogenous (HMDB: HMDB0029666)

Food

Food (HMDB: HMDB0029666)
Legumes (HMDB: HMDB0029666)

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0029666)

Coffee and coffee product

Coffee product

Coffee products (HMDB: HMDB0029666)

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Tea

Tea products (HMDB: HMDB0029666)

Fat and oil

Olive oil (HMDB: HMDB0029666)

Vegetable

Vegetables (HMDB: HMDB0029666)

Fruit vegetable

Olive (FooDB: FOOD00121)

Fruit

Fruits (HMDB: HMDB0029666)

Berry

American cranberry (FooDB: FOOD00192)

Cereal and cereal product

Cereal product

Whole grain cereal products (HMDB: HMDB0029666)

Nut

Nuts (HMDB: HMDB0029666)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0029666)
Alcoholic beverages (FooDB: FOOD00854)

Herb and spice

Herb

German camomile (FooDB: FOOD00107)

Endogenous

Endogenous (HMDB: HMDB0029666)

Plant

Plant (HMDB: HMDB0029666)
Coffea (HMDB: HMDB0029666)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0029666)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	218 - 219 °C	Not Available
Boiling Point	309.00 to 310.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	5.78 mg/mL at 25 °C	Not Available
LogP	1.63	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	12.4 g/L	ALOGPS
logP	1.23	ALOGPS
logP	1.67	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	3.1	ChemAxon
pKa (Strongest Basic)	-5.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	37.28 m³·mol⁻¹	ChemAxon
Polarizability	13.8 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	133.403	31661259
DarkChem	[M-H]-	129.254	31661259
DeepCCS	[M+H]+	133.077	30932474
DeepCCS	[M-H]-	130.031	30932474
DeepCCS	[M-2H]-	166.969	30932474
DeepCCS	[M+Na]+	142.471	30932474
AllCCS	[M+H]+	132.6	32859911
AllCCS	[M+H-H2O]+	128.1	32859911
AllCCS	[M+NH4]+	136.8	32859911
AllCCS	[M+Na]+	138.1	32859911
AllCCS	[M-H]-	126.8	32859911
AllCCS	[M+Na-2H]-	128.0	32859911
AllCCS	[M+HCOO]-	129.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,4-Dihydroxybenzoic acid	OC(=O)C1=C(O)C=C(O)C=C1	2952.6	Standard polar	33892256
2,4-Dihydroxybenzoic acid	OC(=O)C1=C(O)C=C(O)C=C1	1606.9	Standard non polar	33892256
2,4-Dihydroxybenzoic acid	OC(=O)C1=C(O)C=C(O)C=C1	1521.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,4-Dihydroxybenzoic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(O)C=C1O	1781.4	Semi standard non polar	33892256
2,4-Dihydroxybenzoic acid,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC=C1C(=O)O	1744.8	Semi standard non polar	33892256
2,4-Dihydroxybenzoic acid,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C(=O)O)C(O)=C1	1781.5	Semi standard non polar	33892256
2,4-Dihydroxybenzoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C)C=C1O	1728.6	Semi standard non polar	33892256
2,4-Dihydroxybenzoic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC=C(O)C=C1O[Si](C)(C)C	1772.3	Semi standard non polar	33892256
2,4-Dihydroxybenzoic acid,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C(=O)O)C(O[Si](C)(C)C)=C1	1798.7	Semi standard non polar	33892256
2,4-Dihydroxybenzoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C	1822.4	Semi standard non polar	33892256
2,4-Dihydroxybenzoic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O)C=C1O	2029.3	Semi standard non polar	33892256
2,4-Dihydroxybenzoic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC=C1C(=O)O	2002.0	Semi standard non polar	33892256
2,4-Dihydroxybenzoic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)O)C(O)=C1	2032.3	Semi standard non polar	33892256
2,4-Dihydroxybenzoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O	2211.8	Semi standard non polar	33892256
2,4-Dihydroxybenzoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C	2236.1	Semi standard non polar	33892256
2,4-Dihydroxybenzoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)O)C(O[Si](C)(C)C(C)(C)C)=C1	2301.2	Semi standard non polar	33892256
2,4-Dihydroxybenzoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2461.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 2,4-Dihydroxybenzoic acid EI-B (Non-derivatized)	splash10-0f79-5900000000-f66892920391d049309d	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2,4-Dihydroxybenzoic acid EI-B (Non-derivatized)	splash10-0f79-5900000000-f66892920391d049309d	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-Dihydroxybenzoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udr-3900000000-e7332e7b36c8ef98cd3b	2017-07-27	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-Dihydroxybenzoic acid GC-MS (3 TMS) - 70eV, Positive	splash10-05aj-4092000000-f022e8259d96401d388d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-Dihydroxybenzoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-Dihydroxybenzoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dihydroxybenzoic acid 10V, Positive-QTOF	splash10-0a4i-0900000000-5b06664c672085589e5d	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dihydroxybenzoic acid 20V, Positive-QTOF	splash10-052r-0900000000-7defdd92875e0d2612f9	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dihydroxybenzoic acid 40V, Positive-QTOF	splash10-014r-9400000000-34c2db0ddecca1589183	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dihydroxybenzoic acid 10V, Negative-QTOF	splash10-0zfr-0900000000-f371cbc9bab4c3b08863	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dihydroxybenzoic acid 20V, Negative-QTOF	splash10-0a4i-1900000000-86c98437f3097536f3ad	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dihydroxybenzoic acid 40V, Negative-QTOF	splash10-0aor-9700000000-d4cab43a400a6d1df566	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dihydroxybenzoic acid 10V, Positive-QTOF	splash10-000i-0900000000-d8f66ec3df99ab1fe93a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dihydroxybenzoic acid 20V, Positive-QTOF	splash10-052r-2900000000-7d643edc32e6284ba4ca	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dihydroxybenzoic acid 40V, Positive-QTOF	splash10-014i-9100000000-47ed693761124857e43b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dihydroxybenzoic acid 10V, Negative-QTOF	splash10-0pb9-0900000000-6cf094f769038fae172a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dihydroxybenzoic acid 20V, Negative-QTOF	splash10-0a4i-1900000000-62579f22f3af1e4286f7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dihydroxybenzoic acid 40V, Negative-QTOF	splash10-00lu-9000000000-c2aabbc089de9d666fb4	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Blood	Detected and Quantified	0.102 +/- 0.022 uM	Adult (>18 years old)	Male	Normal	19812218	details
Blood	Detected and Quantified	0.099 +/- 0.027 uM	Adult (>18 years old)	Male	Normal	19812218	details
Blood	Detected and Quantified	0.096 +/- 0.025 uM	Adult (>18 years old)	Male	Normal	19812218	details
Blood	Detected and Quantified	0.142 +/- 0.03 uM	Adult (>18 years old)	Male	Normal	19812218	details
Blood	Detected and Quantified	0.113 +/- 0.024 uM	Adult (>18 years old)	Male	Normal	19812218	details
Blood	Detected and Quantified	0.116 +/- 0.022 uM	Adult (>18 years old)	Male	Normal	19812218	details
Blood	Detected and Quantified	0.104 +/- 0.017 uM	Adult (>18 years old)	Male	Normal	19812218	details
Blood	Detected and Quantified	0.632 +/- 0.539 uM	Adult (>18 years old)	Male	Normal	19812218	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 431	12771321	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 431	14733499	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected and Quantified	0.084 +/- 0.019 umol/mmol creatinine	Adult (>18 years old)	Male	Normal	19812218	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB02839

Phenol Explorer Compound ID

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

2,4-Dihydroxybenzoic acid

METLIN ID

Not Available

PubChem Compound

1491

PDB ID

DOB

ChEBI ID

248101

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1015101

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

2,4-Dihydroxybenzoic acid → 6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
2,4-Dihydroxybenzoic acid → 6-(2-carboxy-5-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
2,4-Dihydroxybenzoic acid → 6-(2,4-dihydroxybenzoyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Enzyme Details

2. Glycine N-acyltransferase

General function:: Involved in glycine N-acyltransferase activity
Specific function:: Mitochondrial acyltransferase which transfers an acyl group to the N-terminus of glycine and glutamine, although much less efficiently. Can conjugate numerous substrates to form a variety of N-acylglycines, with a preference for benzoyl-CoA over phenylacetyl-CoA as acyl donors. Thereby detoxify xenobiotics, such as benzoic acid or salicylic acid, and endogenous organic acids, such as isovaleric acid.
Gene Name:: GLYAT
Uniprot ID:: Q6IB77
Molecular weight:: 18506.33

Reactions

2,4-Dihydroxybenzoic acid → 2-{[(2,4-dihydroxyphenyl)(hydroxy)methylidene]amino}acetic acid	details

Showing metabocard for 2,4-Dihydroxybenzoic acid (HMDB0029666)

MOL for HMDB0029666 (2,4-Dihydroxybenzoic acid)

3D MOL for HMDB0029666 (2,4-Dihydroxybenzoic acid)

3D SDF for HMDB0029666 (2,4-Dihydroxybenzoic acid)

3D-SDF for HMDB0029666 (2,4-Dihydroxybenzoic acid)

PDB for HMDB0029666 (2,4-Dihydroxybenzoic acid)

3D PDB for HMDB0029666 (2,4-Dihydroxybenzoic acid)

SMILES for HMDB0029666 (2,4-Dihydroxybenzoic acid)

INCHI for HMDB0029666 (2,4-Dihydroxybenzoic acid)

Structure for HMDB0029666 (2,4-Dihydroxybenzoic acid)

3D Structure for HMDB0029666 (2,4-Dihydroxybenzoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra

Enzymes

Reactions

Reactions