Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:40:05 UTC

Update Date

2022-03-07 02:56:51 UTC

HMDB ID

HMDB0041031

Secondary Accession Numbers

HMDB41031

Metabolite Identification

Common Name

3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one

Description

3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. 3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one has been detected, but not quantified in, crustaceans and fishes. This could make 3,5,6-trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one.

Structure

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


  Mrv0541 05061312212D          

 14 14  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    1.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  1  1  0  0  0  0
 14  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041031

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)CC(O)(CO)C(O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12O6/c1-14-6-4(10)2-8(13,3-9)7(12)5(6)11/h7,9-10,12-13H,2-3H2,1H3

> <INCHI_KEY>
OPIUUJWCOWMEJN-UHFFFAOYSA-N

> <FORMULA>
C8H12O6

> <MOLECULAR_WEIGHT>
204.1773

> <EXACT_MASS>
204.063388116

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
18.542842165053607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5,6-trihydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one

> <ALOGPS_LOGP>
-1.68

> <JCHEM_LOGP>
-2.5316637286666666

> <ALOGPS_LOGS>
0.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.517716072129431

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.070997762241832

> <JCHEM_PKA_STRONGEST_BASIC>
-3.120907776111202

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
47.09759999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.79e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,6-trihydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.173   3.222   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.324   3.490   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2    4    8                                                       
CONECT    3    8    9                                                       
CONECT    4    2    6   10                                                  
CONECT    5    6    7   11                                                  
CONECT    6    4    5   14                                                  
CONECT    7    5    8   12                                                  
CONECT    8    2    3    7   13                                             
CONECT    9    3                                                            
CONECT   10    4                                                            
CONECT   11    5                                                            
CONECT   12    7                                                            
CONECT   13    8                                                            
CONECT   14    1    6                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0041031
HETATM    1  C1  UNL     1       3.720   0.776  -0.537  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.977  -0.334  -0.018  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.596  -0.304   0.055  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.975  -0.090   1.179  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.781   0.110   2.318  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.477  -0.047   1.316  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.215   0.292   0.055  1.00  0.00           C  
HETATM    8  O3  UNL     1      -1.250   1.687  -0.044  1.00  0.00           O  
HETATM    9  C6  UNL     1      -2.663  -0.152   0.245  1.00  0.00           C  
HETATM   10  O4  UNL     1      -3.462   0.237  -0.830  1.00  0.00           O  
HETATM   11  C7  UNL     1      -0.637  -0.253  -1.192  1.00  0.00           C  
HETATM   12  O5  UNL     1      -1.289  -1.424  -1.643  1.00  0.00           O  
HETATM   13  C8  UNL     1       0.809  -0.516  -1.151  1.00  0.00           C  
HETATM   14  O6  UNL     1       1.357  -0.936  -2.203  1.00  0.00           O  
HETATM   15  H1  UNL     1       3.522   1.682   0.075  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.797   0.539  -0.443  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.492   0.951  -1.592  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.404   0.040   3.253  1.00  0.00           H  
HETATM   19  H5  UNL     1      -0.813  -1.012   1.754  1.00  0.00           H  
HETATM   20  H6  UNL     1      -0.712   0.723   2.104  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.020   1.968  -0.612  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.736  -1.251   0.379  1.00  0.00           H  
HETATM   23  H9  UNL     1      -3.059   0.299   1.188  1.00  0.00           H  
HETATM   24  H10 UNL     1      -4.309   0.641  -0.498  1.00  0.00           H  
HETATM   25  H11 UNL     1      -0.799   0.480  -2.031  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.989  -2.210  -1.126  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3
CONECT    3    4    4   13
CONECT    4    5    6
CONECT    5   18
CONECT    6    7   19   20
CONECT    7    8    9   11
CONECT    8   21
CONECT    9   10   22   23
CONECT   10   24
CONECT   11   12   13   25
CONECT   12   26
CONECT   13   14   14
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Gadusol	HMDB

Chemical Formula

C₈H₁₂O₆

Average Molecular Weight

204.1773

Monoisotopic Molecular Weight

204.063388116

IUPAC Name

3,5,6-trihydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one

Traditional Name

3,5,6-trihydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one

CAS Registry Number

76663-30-4

SMILES

COC1=C(O)CC(O)(CO)C(O)C1=O

InChI Identifier

InChI=1S/C8H12O6/c1-14-6-4(10)2-8(13,3-9)7(12)5(6)11/h7,9-10,12-13H,2-3H2,1H3

InChI Key

OPIUUJWCOWMEJN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclohexenones

Alternative Parents

Substituents

Cyclohexenone
Vinylogous acid
Tertiary alcohol
Secondary alcohol
Polyol
Organic oxide
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041031)
Cytoplasm (HMDB: HMDB0041031)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041031)

Source

Exogenous

Exogenous (HMDB: HMDB0041031)

Food

Food (HMDB: HMDB0041031)

Aquatic origin

Fish

Fishes (FooDB: FOOD00865)

Crustacean

Crustaceans (FooDB: FOOD00862)

Endogenous

Animal

Animal (HMDB: HMDB0041031)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041031)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	178 - 179 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	479 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-2.5	ChemAxon
logS	0.37	ALOGPS
pKa (Strongest Acidic)	7.07	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	47.1 m³·mol⁻¹	ChemAxon
Polarizability	18.54 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
DeepCCS	[M+H]+	142.185	30932474
DeepCCS	[M-H]-	138.636	30932474
DeepCCS	[M-2H]-	175.784	30932474
DeepCCS	[M+Na]+	151.323	30932474
AllCCS	[M+H]+	143.9	32859911
AllCCS	[M+H-H2O]+	139.9	32859911
AllCCS	[M+NH4]+	147.6	32859911
AllCCS	[M+Na]+	148.6	32859911
AllCCS	[M-H]-	140.0	32859911
AllCCS	[M+Na-2H]-	140.5	32859911
AllCCS	[M+HCOO]-	141.3	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.	1.87 minutes	32390414
Predicted by Siyang on May 30, 2022	10.3096 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.99 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	76.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1124.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	289.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	66.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	160.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	42.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	273.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	270.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	404.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	643.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	80.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1056.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	193.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	219.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	610.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	161.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	355.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one	COC1=C(O)CC(O)(CO)C(O)C1=O	3318.9	Standard polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one	COC1=C(O)CC(O)(CO)C(O)C1=O	1863.8	Standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one	COC1=C(O)CC(O)(CO)C(O)C1=O	1718.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,1TMS,isomer #1	COC1=C(O[Si](C)(C)C)CC(O)(CO)C(O)C1=O	1794.9	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,1TMS,isomer #2	COC1=C(O)CC(CO)(O[Si](C)(C)C)C(O)C1=O	1809.4	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,1TMS,isomer #3	COC1=C(O)CC(O)(CO[Si](C)(C)C)C(O)C1=O	1787.4	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,1TMS,isomer #4	COC1=C(O)CC(O)(CO)C(O[Si](C)(C)C)C1=O	1771.1	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,1TMS,isomer #5	COC1=C(O)CC(O)(CO)C(O)=C1O[Si](C)(C)C	1751.1	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,2TMS,isomer #1	COC1=C(O[Si](C)(C)C)CC(CO)(O[Si](C)(C)C)C(O)C1=O	1877.0	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,2TMS,isomer #10	COC1=C(O)CC(O)(CO)C(O[Si](C)(C)C)=C1O[Si](C)(C)C	1797.0	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,2TMS,isomer #2	COC1=C(O[Si](C)(C)C)CC(O)(CO[Si](C)(C)C)C(O)C1=O	1850.7	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,2TMS,isomer #3	COC1=C(O[Si](C)(C)C)CC(O)(CO)C(O[Si](C)(C)C)C1=O	1819.3	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,2TMS,isomer #4	COC1=C(O[Si](C)(C)C)CC(O)(CO)C(O)=C1O[Si](C)(C)C	1809.4	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,2TMS,isomer #5	COC1=C(O)CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C(O)C1=O	1827.6	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,2TMS,isomer #6	COC1=C(O)CC(CO)(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=O	1833.1	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,2TMS,isomer #7	COC1=C(O)CC(CO)(O[Si](C)(C)C)C(O)=C1O[Si](C)(C)C	1790.4	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,2TMS,isomer #8	COC1=C(O)CC(O)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1=O	1821.0	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,2TMS,isomer #9	COC1=C(O)CC(O)(CO[Si](C)(C)C)C(O)=C1O[Si](C)(C)C	1760.8	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,3TMS,isomer #1	COC1=C(O[Si](C)(C)C)CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C(O)C1=O	1905.7	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,3TMS,isomer #10	COC1=C(O)CC(O)(CO[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C	1850.3	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,3TMS,isomer #2	COC1=C(O[Si](C)(C)C)CC(CO)(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=O	1912.2	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,3TMS,isomer #3	COC1=C(O[Si](C)(C)C)CC(CO)(O[Si](C)(C)C)C(O)=C1O[Si](C)(C)C	1870.8	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,3TMS,isomer #4	COC1=C(O[Si](C)(C)C)CC(O)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1=O	1878.9	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,3TMS,isomer #5	COC1=C(O[Si](C)(C)C)CC(O)(CO[Si](C)(C)C)C(O)=C1O[Si](C)(C)C	1847.4	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,3TMS,isomer #6	COC1=C(O[Si](C)(C)C)CC(O)(CO)C(O[Si](C)(C)C)=C1O[Si](C)(C)C	1867.1	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,3TMS,isomer #7	COC1=C(O)CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=O	1872.8	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,3TMS,isomer #8	COC1=C(O)CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C(O)=C1O[Si](C)(C)C	1841.3	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,3TMS,isomer #9	COC1=C(O)CC(CO)(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C	1871.9	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,4TMS,isomer #1	COC1=C(O[Si](C)(C)C)CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=O	1937.7	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,4TMS,isomer #2	COC1=C(O[Si](C)(C)C)CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C(O)=C1O[Si](C)(C)C	1900.1	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,4TMS,isomer #3	COC1=C(O[Si](C)(C)C)CC(CO)(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C	1906.6	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,4TMS,isomer #4	COC1=C(O[Si](C)(C)C)CC(O)(CO[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C	1910.5	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,4TMS,isomer #5	COC1=C(O)CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C	1922.7	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,5TMS,isomer #1	COC1=C(O[Si](C)(C)C)CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C	1957.8	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,5TMS,isomer #1	COC1=C(O[Si](C)(C)C)CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C	2195.1	Standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,1TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)CC(O)(CO)C(O)C1=O	2075.6	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,1TBDMS,isomer #2	COC1=C(O)CC(CO)(O[Si](C)(C)C(C)(C)C)C(O)C1=O	2077.7	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,1TBDMS,isomer #3	COC1=C(O)CC(O)(CO[Si](C)(C)C(C)(C)C)C(O)C1=O	2057.5	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,1TBDMS,isomer #4	COC1=C(O)CC(O)(CO)C(O[Si](C)(C)C(C)(C)C)C1=O	2031.3	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,1TBDMS,isomer #5	COC1=C(O)CC(O)(CO)C(O)=C1O[Si](C)(C)C(C)(C)C	2036.7	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,2TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)CC(CO)(O[Si](C)(C)C(C)(C)C)C(O)C1=O	2353.1	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,2TBDMS,isomer #10	COC1=C(O)CC(O)(CO)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	2333.3	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,2TBDMS,isomer #2	COC1=C(O[Si](C)(C)C(C)(C)C)CC(O)(CO[Si](C)(C)C(C)(C)C)C(O)C1=O	2350.0	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,2TBDMS,isomer #3	COC1=C(O[Si](C)(C)C(C)(C)C)CC(O)(CO)C(O[Si](C)(C)C(C)(C)C)C1=O	2308.9	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,2TBDMS,isomer #4	COC1=C(O[Si](C)(C)C(C)(C)C)CC(O)(CO)C(O)=C1O[Si](C)(C)C(C)(C)C	2314.3	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,2TBDMS,isomer #5	COC1=C(O)CC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(O)C1=O	2335.9	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,2TBDMS,isomer #6	COC1=C(O)CC(CO)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=O	2303.6	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,2TBDMS,isomer #7	COC1=C(O)CC(CO)(O[Si](C)(C)C(C)(C)C)C(O)=C1O[Si](C)(C)C(C)(C)C	2279.1	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,2TBDMS,isomer #8	COC1=C(O)CC(O)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=O	2315.6	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,2TBDMS,isomer #9	COC1=C(O)CC(O)(CO[Si](C)(C)C(C)(C)C)C(O)=C1O[Si](C)(C)C(C)(C)C	2262.1	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,3TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)CC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(O)C1=O	2604.2	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,3TBDMS,isomer #10	COC1=C(O)CC(O)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	2545.1	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,3TBDMS,isomer #2	COC1=C(O[Si](C)(C)C(C)(C)C)CC(CO)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=O	2589.7	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,3TBDMS,isomer #3	COC1=C(O[Si](C)(C)C(C)(C)C)CC(CO)(O[Si](C)(C)C(C)(C)C)C(O)=C1O[Si](C)(C)C(C)(C)C	2566.9	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,3TBDMS,isomer #4	COC1=C(O[Si](C)(C)C(C)(C)C)CC(O)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=O	2592.4	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,3TBDMS,isomer #5	COC1=C(O[Si](C)(C)C(C)(C)C)CC(O)(CO[Si](C)(C)C(C)(C)C)C(O)=C1O[Si](C)(C)C(C)(C)C	2539.1	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,3TBDMS,isomer #6	COC1=C(O[Si](C)(C)C(C)(C)C)CC(O)(CO)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	2573.6	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,3TBDMS,isomer #7	COC1=C(O)CC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=O	2565.8	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,3TBDMS,isomer #8	COC1=C(O)CC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(O)=C1O[Si](C)(C)C(C)(C)C	2505.5	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,3TBDMS,isomer #9	COC1=C(O)CC(CO)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	2557.6	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,4TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)CC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=O	2832.1	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,4TBDMS,isomer #2	COC1=C(O[Si](C)(C)C(C)(C)C)CC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(O)=C1O[Si](C)(C)C(C)(C)C	2746.4	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,4TBDMS,isomer #3	COC1=C(O[Si](C)(C)C(C)(C)C)CC(CO)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	2721.8	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,4TBDMS,isomer #4	COC1=C(O[Si](C)(C)C(C)(C)C)CC(O)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	2739.0	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,4TBDMS,isomer #5	COC1=C(O)CC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	2737.7	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,5TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)CC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	2900.2	Semi standard non polar	33892256
3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one,5TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)CC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	2975.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ukc-7900000000-7286959e3a5f51dcac13	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one GC-MS (4 TMS) - 70eV, Positive	splash10-0fvi-4626900000-348edf8477c31a5d1111	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one 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 - 3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one 10V, Positive-QTOF	splash10-0a4i-0390000000-7b7ea208310e41aa446d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one 20V, Positive-QTOF	splash10-052r-0950000000-a302bd9351996741d4c9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one 40V, Positive-QTOF	splash10-00du-9400000000-9b851ea94abc083b59a7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one 10V, Negative-QTOF	splash10-0udi-0490000000-78c1f1faa1a6d9f1e81f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one 20V, Negative-QTOF	splash10-0uk9-3930000000-6ac849ac63ac5f3ab943	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one 40V, Negative-QTOF	splash10-0pi0-9500000000-dfa3fe06e568e042eddd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one 10V, Negative-QTOF	splash10-0udi-0290000000-b296a5066e44f0e0683a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one 20V, Negative-QTOF	splash10-0zmi-4920000000-6450e129ec44474d6654	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one 40V, Negative-QTOF	splash10-0ab9-9300000000-634797a2f09c761d3acf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one 10V, Positive-QTOF	splash10-0a4i-0290000000-4ffad6c8d503dbeaf930	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one 20V, Positive-QTOF	splash10-014r-4910000000-89c07414b3c7cd178228	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one 40V, Positive-QTOF	splash10-0077-9000000000-5d3eb71e09ff74cef3e8	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020901

KNApSAcK ID

Not Available

Chemspider ID

10470670

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

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

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

Showing metabocard for 3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one (HMDB0041031)

MOL for HMDB0041031 (3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one)

3D MOL for HMDB0041031 (3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one)

3D SDF for HMDB0041031 (3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one)

3D-SDF for HMDB0041031 (3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one)

PDB for HMDB0041031 (3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one)

3D PDB for HMDB0041031 (3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one)

SMILES for HMDB0041031 (3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one)

INCHI for HMDB0041031 (3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one)

Structure for HMDB0041031 (3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one)

3D Structure for HMDB0041031 (3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra