MiMeDB: Showing metabocard for 3D-3,5/4-trihydroxycyclohexane-1,2-dione (MMDBc0054255)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2022-06-05 23:01:51 UTC

Update Date

2025-10-07 16:08:26 UTC

Metabolite ID

MMDBc0054255

Metabolite Identification

Common Name

3D-3,5/4-trihydroxycyclohexane-1,2-dione

Description

3D-3,5/4-trihydroxycyclohexane-1,2-dione is a cyclohexane derivative classified as a hydroxy ketone. There is limited literature available on this metabolite, indicating that further research may be needed to fully understand its properties and biological significance.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(3R,4S,5R)-3,4,5-Trihydroxy-1,2-cyclohexanedione	ChEBI
3,5/4-trihydroxycyclohexa-1,2-dione	ChEBI
D-2,3-Diketo-4-deoxy-epi-inositol	ChEBI

Molecular Formula

C₆H₈O₅

Average Mass

160.125

Monoisotopic Mass

160.037173358

IUPAC Name

(3R,4S,5R)-3,4,5-trihydroxycyclohexane-1,2-dione

Traditional Name

(3R,4S,5R)-3,4,5-trihydroxycyclohexane-1,2-dione

CAS Registry Number

Not Available

SMILES

O[C@@H]1CC(=O)C(=O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C6H8O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4,6-7,9,11H,1H2/t2-,4+,6-/m1/s1

InChI Key

SHFQRUVRUBHHRE-CJPQEGFPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclitols and derivatives. Cyclitols and derivatives are compounds containing a cycloalkane moiety with one hydroxyl group on each of three or more ring atoms. These of also include derivatives where the hydrogen atom of one or more of the hydroxyl groups is replaced with another atom.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Cyclitols and derivatives

Alternative Parents

Substituents

Cyclitol or derivatives
Cyclic ketone
Secondary alcohol
Ketone
Polyol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

3,5/4-trihydroxycyclohexane-1,2-dione (CHEBI:28446 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	515 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-1.5	ChemAxon
logS	0.51	ALOGPS
pKa (Strongest Acidic)	8.95	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	33.05 m³·mol⁻¹	ChemAxon
Polarizability	13.75 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0900000000-23bd85dc2f330878e69b	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dl-0900000000-1b91a015411789c807b7	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0536-9000000000-ececca03582ed959cc21	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-24d2c06c81e7378b79d5	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-5900000000-f45cbc95b43cb533dabd	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0596-9000000000-b491b9137c02e0366a91	2019-02-23	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-24	265.4
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (void)	2025-10-24	166.0
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (void)	2025-10-24	56.9
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	288.5
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	252.5
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (void)	2025-10-24	317.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (void)	2025-10-24	853.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	383.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	780.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	165.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	270.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	180.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	53.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	289.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	614.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (void)	2025-10-24	58.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	189.8
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	860.7
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	590.2

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_1	C[Si](C)(C)O[C@@H]1CC(=O)C(=O)[C@H](O)[C@H]1O	standard non polar	2025-10-24	2005.62
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_2	C[Si](C)(C)O[C@H]1C(=O)C(=O)C[C@@H](O)[C@@H]1O	standard non polar	2025-10-24	1810.23
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_3	C[Si](C)(C)O[C@H]1[C@H](O)CC(=O)C(=O)[C@@H]1O	standard non polar	2025-10-24	2248.99
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_4	C[Si](C)(C)OC1=C(O)[C@@H](O)[C@H](O)CC1=O	standard non polar	2025-10-24	1947.15
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_5	C[Si](C)(C)OC1=C[C@@H](O)[C@H](O)[C@@H](O)C1=O	standard non polar	2025-10-24	2279.58
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_6	C[Si](C)(C)O[C@@H]1CC(=O)C(=O)[C@H](O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-24	2227.8
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_7	C[Si](C)(C)O[C@@H]1CC(=O)C(=O)[C@H](O)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2376.28
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_8	C[Si](C)(C)OC1=C(O)[C@@H](O)[C@H](O[Si](C)(C)C)CC1=O	standard non polar	2025-10-24	2272.21
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_9	C[Si](C)(C)OC1=C[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)C1=O	standard non polar	2025-10-24	2121.4
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_10	C[Si](C)(C)O[C@H]1[C@H](O)CC(=O)C(=O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	1933.12
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_11	C[Si](C)(C)OC1=C(O[Si](C)(C)C)[C@@H](O)[C@H](O)CC1=O	standard non polar	2025-10-24	1683.87
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_12	C[Si](C)(C)OC1=C[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)C1=O	standard non polar	2025-10-24	2128.14
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_13	C[Si](C)(C)OC1=C(O)[C@@H](O[Si](C)(C)C)[C@H](O)CC1=O	standard non polar	2025-10-24	2063.58
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_14	C[Si](C)(C)OC1=C[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)C1=O	standard non polar	2025-10-24	2072.03
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_15	C[Si](C)(C)OC1=C[C@@H](O)[C@H](O)C(O)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1702.92
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_16	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)CC(=O)C(=O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2079.38
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_17	C[Si](C)(C)OC1=C(O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)CC1=O	standard non polar	2025-10-24	2455.46
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_18	C[Si](C)(C)OC1=C[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)C1=O	standard non polar	2025-10-24	1786.06
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_19	C[Si](C)(C)OC1=C(O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)CC1=O	standard non polar	2025-10-24	2180.4
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_20	C[Si](C)(C)OC1=C[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)C1=O	standard non polar	2025-10-24	1768.9
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_21	C[Si](C)(C)OC1=C[C@@H](O[Si](C)(C)C)[C@H](O)C(O)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1257.94
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_22	C[Si](C)(C)OC1=C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)CC1=O	standard non polar	2025-10-24	1926.31
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_23	C[Si](C)(C)OC1=C[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1=O	standard non polar	2025-10-24	2304.64
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_24	C[Si](C)(C)OC1=C[C@@H](O)[C@H](O)C(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2239.11
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_25	C[Si](C)(C)OC1=C[C@@H](O)[C@H](O[Si](C)(C)C)C(O)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2193.51
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_26	C[Si](C)(C)OC1=C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)CC1=O	standard non polar	2025-10-24	1477.4
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_27	C[Si](C)(C)OC1=C[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1=O	standard non polar	2025-10-24	1931.67
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_28	C[Si](C)(C)OC1=C[C@@H](O[Si](C)(C)C)[C@H](O)C(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2407.8
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_29	C[Si](C)(C)OC1=C[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C(O)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1973.26
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_30	C[Si](C)(C)OC1=C[C@@H](O)[C@H](O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1998.47
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_31	C[Si](C)(C)OC1=C[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2252.85
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_1	C[Si](C)(C)O[C@@H]1CC(=O)C(=O)[C@H](O)[C@H]1O	standard polar	2025-10-24	2154.64
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_2	C[Si](C)(C)O[C@H]1C(=O)C(=O)C[C@@H](O)[C@@H]1O	standard polar	2025-10-24	2199.46
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_3	C[Si](C)(C)O[C@H]1[C@H](O)CC(=O)C(=O)[C@@H]1O	standard polar	2025-10-24	1964.2
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_4	C[Si](C)(C)OC1=C(O)[C@@H](O)[C@H](O)CC1=O	standard polar	2025-10-24	1957.27
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_5	C[Si](C)(C)OC1=C[C@@H](O)[C@H](O)[C@@H](O)C1=O	standard polar	2025-10-24	2087.46
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_6	C[Si](C)(C)O[C@@H]1CC(=O)C(=O)[C@H](O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-24	1961.41
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_7	C[Si](C)(C)O[C@@H]1CC(=O)C(=O)[C@H](O)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	2205.7
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_8	C[Si](C)(C)OC1=C(O)[C@@H](O)[C@H](O[Si](C)(C)C)CC1=O	standard polar	2025-10-24	2186.91
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_9	C[Si](C)(C)OC1=C[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)C1=O	standard polar	2025-10-24	2276.1
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_10	C[Si](C)(C)O[C@H]1[C@H](O)CC(=O)C(=O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	2631.32
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_11	C[Si](C)(C)OC1=C(O[Si](C)(C)C)[C@@H](O)[C@H](O)CC1=O	standard polar	2025-10-24	1843.0
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_12	C[Si](C)(C)OC1=C[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)C1=O	standard polar	2025-10-24	2341.35
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_13	C[Si](C)(C)OC1=C(O)[C@@H](O[Si](C)(C)C)[C@H](O)CC1=O	standard polar	2025-10-24	1890.74
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_14	C[Si](C)(C)OC1=C[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)C1=O	standard polar	2025-10-24	2233.19
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_15	C[Si](C)(C)OC1=C[C@@H](O)[C@H](O)C(O)=C1O[Si](C)(C)C	standard polar	2025-10-24	2037.45
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_16	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)CC(=O)C(=O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	2596.68
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_17	C[Si](C)(C)OC1=C(O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)CC1=O	standard polar	2025-10-24	1881.96
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_18	C[Si](C)(C)OC1=C[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)C1=O	standard polar	2025-10-24	2177.68
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_19	C[Si](C)(C)OC1=C(O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)CC1=O	standard polar	2025-10-24	1826.62
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_20	C[Si](C)(C)OC1=C[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)C1=O	standard polar	2025-10-24	2445.2
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_21	C[Si](C)(C)OC1=C[C@@H](O[Si](C)(C)C)[C@H](O)C(O)=C1O[Si](C)(C)C	standard polar	2025-10-24	2668.79
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_22	C[Si](C)(C)OC1=C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)CC1=O	standard polar	2025-10-24	2110.1
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_23	C[Si](C)(C)OC1=C[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1=O	standard polar	2025-10-24	1508.15
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_24	C[Si](C)(C)OC1=C[C@@H](O)[C@H](O)C(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard polar	2025-10-24	2473.27
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_25	C[Si](C)(C)OC1=C[C@@H](O)[C@H](O[Si](C)(C)C)C(O)=C1O[Si](C)(C)C	standard polar	2025-10-24	2292.23
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_26	C[Si](C)(C)OC1=C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)CC1=O	standard polar	2025-10-24	2082.28
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_27	C[Si](C)(C)OC1=C[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1=O	standard polar	2025-10-24	2899.79
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_28	C[Si](C)(C)OC1=C[C@@H](O[Si](C)(C)C)[C@H](O)C(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard polar	2025-10-24	1702.72
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_29	C[Si](C)(C)OC1=C[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C(O)=C1O[Si](C)(C)C	standard polar	2025-10-24	1886.94
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_30	C[Si](C)(C)OC1=C[C@@H](O)[C@H](O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard polar	2025-10-24	2118.34
Gas Chromatography	3D-3,5/4-trihydroxycyclohexane-1,2-dione_TMS_31	C[Si](C)(C)OC1=C[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard polar	2025-10-24	1627.28

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites
Bacteria/Eubacteria	Firmicutes	27	Human feces; Human ; Human supragingival plaque
Bacteria/Eubacteria	Proteobacteria	11	Pig ; Human ; Human feces
Bacteria/Eubacteria	Tenericutes	3	Pig

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C04287

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24771766

PDB ID

Not Available

ChEBI ID

28446

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for 3D-3,5/4-trihydroxycyclohexane-1,2-dione (MMDBc0054255)

MOL for #<Metabolite:0x00007f9a88300078>

3D MOL for #<Metabolite:0x00007f9a88300078>

3D SDF for #<Metabolite:0x00007f9a88300078>

3D-SDF for #<Metabolite:0x00007f9a88300078>

PDB for #<Metabolite:0x00007f9a88300078>

3D PDB for #<Metabolite:0x00007f9a88300078>

SMILES for #<Metabolite:0x00007f9a88300078>

INCHI for #<Metabolite:0x00007f9a88300078>

Structure for #<Metabolite:0x00007f9a88300078>

3D Structure for #<Metabolite:0x00007f9a88300078>