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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2012-04-03 14:10:30 UTC

Update Date

2023-02-21 17:18:00 UTC

HMDB ID

HMDB0013674

Secondary Accession Numbers

HMDB13674

Metabolite Identification

Common Name

1,2,3-Trihydroxybenzene

Description

1,2,3-Trihydroxybenzene, also known as pyrogallic acid or 1,2,3-benzenetriol, belongs to the class of organic compounds known as 5-unsubstituted pyrrogallols. These are pyrrogallols that are unsubstituted at th5-position of the benzene ring. 1,2,3-Trihydroxybenzene is found, on average, in the highest concentration within a few different foods, such as robusta coffees (Coffea canephora), coffees (Coffea), and arabica coffees (Coffea arabica) and in a lower concentration in cocoa powder and beer. 1,2,3-Trihydroxybenzene has also been detected, but not quantified in, eggplants (Solanum melongena). This could make 1,2,3-trihydroxybenzene a potential biomarker for the consumption of these foods. 1,2,3-Trihydroxybenzene 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 1,2,3-Trihydroxybenzene.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1,2,3-Benzenetriol	ChEBI
Benzene-1,2,3-triol	ChEBI
Pyrogallic acid	ChEBI
Pyrogallol	Kegg
Pyrogallate	Generator
Acid, pyrogallic	MeSH
1,2,3-Benzenetriol (acd/name 4.0)	HMDB
1,2,3-Trihydroxy-benzene	HMDB
1,2,3-Trihydroxybenzen	HMDB
2,3-Dihydroxyphenol	HMDB
C.I. oxidation base 32	HMDB
Fouramine base ap	HMDB
Fouramine brown ap	HMDB
Fourrine 85	HMDB
Fourrine PG	HMDB
Phenol	HMDB
Piral	HMDB
Pyro	HMDB
1,2,3-Trihydroxybenzene	HMDB

Chemical Formula

C₆H₆O₃

Average Molecular Weight

126.11

Monoisotopic Molecular Weight

126.031694058

IUPAC Name

benzene-1,2,3-triol

Traditional Name

pyrogallol

CAS Registry Number

87-66-1

SMILES

OC1=CC=CC(O)=C1O

InChI Identifier

InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H

InChI Key

WQGWDDDVZFFDIG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 5-unsubstituted pyrrogallols. These are pyrrogallols that are unsubstituted at th5-position of the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

Benzenetriols and derivatives

Direct Parent

5-unsubstituted pyrrogallols

Alternative Parents

Substituents

5-unsubstituted pyrrogallol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

benzenetriol (CHEBI:16164 )
Gallotannins (C01108 )
a small molecule (PYROGALLOL )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 19309105)
Feces (PMID: 19573517)

Source

Endogenous

Endogenous (HMDB: HMDB0013674)

Fungi

Aspergillus (HMDB: HMDB0013674)

Eggplant (FooDB: FOOD00174)

Vegetables (HMDB: HMDB0013674)

Beverage

Fermented beverage

Beer (FooDB: FOOD00268)

Alcoholic beverage

Red wine (HMDB: HMDB0013674)

Cocoa and cocoa product

Cocoa product

Cocoa powder (FooDB: FOOD00685)

Cocoa and cocoa products (HMDB: HMDB0013674)

Coffee and coffee product

Coffee

Coffee product

Coffee products (HMDB: HMDB0013674)

Tea

Tea products (HMDB: HMDB0013674)

Fat and oil

Olive oil (HMDB: HMDB0013674)

Fruit

Fruits (HMDB: HMDB0013674)

Legumes (HMDB: HMDB0013674)

Cereal and cereal product

Cereal product

Whole grain cereal products (HMDB: HMDB0013674)

Nut

Nuts (HMDB: HMDB0013674)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	133 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	507 mg/mL at 25 °C	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	51.8 g/L	ALOGPS
logP	0.34	ALOGPS
logP	1.06	ChemAxon
logS	-0.39	ALOGPS
pKa (Strongest Acidic)	8.94	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	32 m³·mol⁻¹	ChemAxon
Polarizability	11.57 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]+	124.387	31661259
DarkChem	[M-H]-	119.191	31661259
DeepCCS	[M+H]+	128.279	30932474
DeepCCS	[M-H]-	125.24	30932474
DeepCCS	[M-2H]-	162.416	30932474
DeepCCS	[M+Na]+	137.602	30932474
AllCCS	[M+H]+	127.1	32859911
AllCCS	[M+H-H2O]+	122.3	32859911
AllCCS	[M+NH4]+	131.6	32859911
AllCCS	[M+Na]+	132.9	32859911
AllCCS	[M-H]-	119.7	32859911
AllCCS	[M+Na-2H]-	121.7	32859911
AllCCS	[M+HCOO]-	124.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	1.6 minutes	32390414
Predicted by Siyang on May 30, 2022	10.1288 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.93 minutes	32390414

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,2,3-Trihydroxybenzene	[H]OC1=CC=CC(O[H])=C1O[H]	1662.0	Standard polar	33892256
1,2,3-Trihydroxybenzene	[H]OC1=CC=CC(O[H])=C1O[H]	973.3	Standard non polar	33892256
1,2,3-Trihydroxybenzene	[H]OC1=CC=CC(O[H])=C1O[H]	1111.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,2,3-Trihydroxybenzene,1TMS,isomer #1	C[Si](C)(C)OC1=CC=CC(O)=C1O	1516.6	Semi standard non polar	33892256
1,2,3-Trihydroxybenzene,1TMS,isomer #2	C[Si](C)(C)OC1=C(O)C=CC=C1O	1427.0	Semi standard non polar	33892256
1,2,3-Trihydroxybenzene,2TMS,isomer #1	C[Si](C)(C)OC1=CC=CC(O[Si](C)(C)C)=C1O	1479.3	Semi standard non polar	33892256
1,2,3-Trihydroxybenzene,2TMS,isomer #2	C[Si](C)(C)OC1=CC=CC(O)=C1O[Si](C)(C)C	1463.2	Semi standard non polar	33892256
1,2,3-Trihydroxybenzene,3TMS,isomer #1	C[Si](C)(C)OC1=CC=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	1541.9	Semi standard non polar	33892256
1,2,3-Trihydroxybenzene,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=CC(O)=C1O	1743.1	Semi standard non polar	33892256
1,2,3-Trihydroxybenzene,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(O)C=CC=C1O	1654.5	Semi standard non polar	33892256
1,2,3-Trihydroxybenzene,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1O	1975.6	Semi standard non polar	33892256
1,2,3-Trihydroxybenzene,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=CC(O)=C1O[Si](C)(C)C(C)(C)C	1959.1	Semi standard non polar	33892256
1,2,3-Trihydroxybenzene,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	2228.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 1,2,3-Trihydroxybenzene GC-MS (3 TMS)	splash10-000l-3792000000-204d58c54b6096995794	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1,2,3-Trihydroxybenzene EI-B (Non-derivatized)	splash10-000l-0293000000-317381c3955975af27a6	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1,2,3-Trihydroxybenzene GC-EI-TOF (Non-derivatized)	splash10-000l-1792000000-9b688a43f00234e626d1	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1,2,3-Trihydroxybenzene GC-MS (Non-derivatized)	splash10-000l-3792000000-204d58c54b6096995794	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1,2,3-Trihydroxybenzene GC-EI-TOF (Non-derivatized)	splash10-000l-2792000000-8c51cf40229b594f969b	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,3-Trihydroxybenzene GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-8900000000-86a07f617d9e8a040199	2017-07-27	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,3-Trihydroxybenzene GC-MS (3 TMS) - 70eV, Positive	splash10-00fu-7394000000-523c320e6717d1157dae	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,3-Trihydroxybenzene 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,2,3-Trihydroxybenzene 35V, Negative-QTOF	splash10-004i-3900000000-aeb92cf5a0c6ea14fff2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,2,3-Trihydroxybenzene 40V, Positive-QTOF	splash10-0ue9-9000000000-7699321c8f67f0410223	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,2,3-Trihydroxybenzene 20V, Positive-QTOF	splash10-001i-9100000000-ea01e7e29e972e1d7246	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,2,3-Trihydroxybenzene 10V, Positive-QTOF	splash10-0a4i-2900000000-e697ce0798ac1b834e4c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,2,3-Trihydroxybenzene 20V, Negative-QTOF	splash10-004i-9400000000-44dd7b530071c9df93f6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,2,3-Trihydroxybenzene 10V, Negative-QTOF	splash10-004i-2900000000-bb91257afdfff20901ae	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,2,3-Trihydroxybenzene 40V, Negative-QTOF	splash10-102c-9100000000-c0e14c51a15ee2e09b24	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3-Trihydroxybenzene 10V, Positive-QTOF	splash10-004i-0900000000-912d8a287d687cb0d66c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3-Trihydroxybenzene 20V, Positive-QTOF	splash10-004i-2900000000-e3d143390169f9266a86	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3-Trihydroxybenzene 40V, Positive-QTOF	splash10-014i-9100000000-8d1d0e03dd45599fc9c0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3-Trihydroxybenzene 10V, Negative-QTOF	splash10-004i-0900000000-ea97e3db0a8790646d2e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3-Trihydroxybenzene 20V, Negative-QTOF	splash10-004i-1900000000-b3160bcc0b389cf211d9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3-Trihydroxybenzene 40V, Negative-QTOF	splash10-016v-9300000000-bc0f8f26aacd70e402fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3-Trihydroxybenzene 10V, Positive-QTOF	splash10-0a6r-2900000000-4e851cb501d3e45affc9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3-Trihydroxybenzene 20V, Positive-QTOF	splash10-001i-9100000000-3358a867a0e9fb9492b9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3-Trihydroxybenzene 40V, Positive-QTOF	splash10-0udr-9000000000-b92ddc7dd0d4d7cf8081	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3-Trihydroxybenzene 10V, Negative-QTOF	splash10-004i-0900000000-5fac22aad109814b92dd	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3-Trihydroxybenzene 20V, Negative-QTOF	splash10-016r-9200000000-8a4799a05e6d74dbb2cd	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3-Trihydroxybenzene 40V, Negative-QTOF	splash10-014l-9000000000-1afa6f5c853d02418a3a	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	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

Not Available

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Feces	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	19573517	details
Feces	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	20669995	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	20809621	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	20809621	details
Urine	Detected and Quantified	0.07 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	19309105	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Bladder cancer	28157703	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Pyrogallol

METLIN ID

Not Available

PubChem Compound

1057

PDB ID

Not Available

ChEBI ID

16164

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

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

1,2,3-Trihydroxybenzene → 6-(2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
1,2,3-Trihydroxybenzene → 6-(2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Showing metabocard for 1,2,3-Trihydroxybenzene (HMDB0013674)

MOL for HMDB0013674 (1,2,3-Trihydroxybenzene)

3D MOL for HMDB0013674 (1,2,3-Trihydroxybenzene)

3D SDF for HMDB0013674 (1,2,3-Trihydroxybenzene)

3D-SDF for HMDB0013674 (1,2,3-Trihydroxybenzene)

PDB for HMDB0013674 (1,2,3-Trihydroxybenzene)

3D PDB for HMDB0013674 (1,2,3-Trihydroxybenzene)

SMILES for HMDB0013674 (1,2,3-Trihydroxybenzene)

INCHI for HMDB0013674 (1,2,3-Trihydroxybenzene)

Structure for HMDB0013674 (1,2,3-Trihydroxybenzene)

3D Structure for HMDB0013674 (1,2,3-Trihydroxybenzene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra

Enzymes

Reactions