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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:16:03 UTC
Update Date2022-03-07 02:56:42 UTC
HMDB IDHMDB0040692
Secondary Accession Numbers
  • HMDB40692
Metabolite Identification
Common Name4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate)
Description4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate) belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group. 4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate) has been detected, but not quantified in, green vegetables. This could make 4R,5R,6S-trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate).
Structure
Data?1563863578
Synonyms
ValueSource
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoic acid)Generator
5,6-Dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl 2-hydroxy-6-methylbenzoic acidGenerator
Chemical FormulaC15H16O7
Average Molecular Weight308.2833
Monoisotopic Molecular Weight308.089602866
IUPAC Name5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl 2-hydroxy-6-methylbenzoate
Traditional Name5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl 2-hydroxy-6-methylbenzoate
CAS Registry Number146475-71-0
SMILES
CC1=C(C(=O)OC2C(O)C(O)C=C(CO)C2=O)C(O)=CC=C1
InChI Identifier
InChI=1S/C15H16O7/c1-7-3-2-4-9(17)11(7)15(21)22-14-12(19)8(6-16)5-10(18)13(14)20/h2-5,10,13-14,16-18,20H,6H2,1H3
InChI KeyZJIDZZXKQOJXMR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct Parento-Hydroxybenzoic acid esters
Alternative Parents
Substituents
  • O-hydroxybenzoic acid ester
  • Salicylic acid or derivatives
  • Benzoyl
  • M-cresol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Cyclohexenone
  • Phenol
  • Toluene
  • Cyclitol or derivatives
  • Vinylogous acid
  • Ketone
  • Cyclic ketone
  • Secondary alcohol
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Alcohol
  • Organooxygen compound
  • Primary alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility5.06 g/LALOGPS
logP0.38ALOGPS
logP1.09ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)9.76ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area124.29 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity76.38 m³·mol⁻¹ChemAxon
Polarizability30 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+172.11431661259
DarkChem[M-H]-167.75831661259
DeepCCS[M+H]+170.31730932474
DeepCCS[M-H]-167.95930932474
DeepCCS[M-2H]-201.99230932474
DeepCCS[M+Na]+177.21830932474
AllCCS[M+H]+171.732859911
AllCCS[M+H-H2O]+168.432859911
AllCCS[M+NH4]+174.732859911
AllCCS[M+Na]+175.532859911
AllCCS[M-H]-168.732859911
AllCCS[M+Na-2H]-168.632859911
AllCCS[M+HCOO]-168.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate)CC1=C(C(=O)OC2C(O)C(O)C=C(CO)C2=O)C(O)=CC=C13893.5Standard polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate)CC1=C(C(=O)OC2C(O)C(O)C=C(CO)C2=O)C(O)=CC=C12568.8Standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate)CC1=C(C(=O)OC2C(O)C(O)C=C(CO)C2=O)C(O)=CC=C12719.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),1TMS,isomer #1CC1=CC=CC(O)=C1C(=O)OC1C(=O)C(CO)=CC(O)C1O[Si](C)(C)C2681.5Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),1TMS,isomer #2CC1=CC=CC(O)=C1C(=O)OC1C(=O)C(CO)=CC(O[Si](C)(C)C)C1O2692.5Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),1TMS,isomer #3CC1=CC=CC(O)=C1C(=O)OC1C(=O)C(CO[Si](C)(C)C)=CC(O)C1O2663.0Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),1TMS,isomer #4CC1=CC=CC(O[Si](C)(C)C)=C1C(=O)OC1C(=O)C(CO)=CC(O)C1O2696.7Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),1TMS,isomer #5CC1=CC=CC(O)=C1C(=O)OC1=C(O[Si](C)(C)C)C(CO)=CC(O)C1O2609.1Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),2TMS,isomer #1CC1=CC=CC(O[Si](C)(C)C)=C1C(=O)OC1C(=O)C(CO)=CC(O)C1O[Si](C)(C)C2654.4Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),2TMS,isomer #10CC1=CC=CC(O[Si](C)(C)C)=C1C(=O)OC1=C(O[Si](C)(C)C)C(CO)=CC(O)C1O2620.8Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),2TMS,isomer #2CC1=CC=CC(O)=C1C(=O)OC1C(=O)C(CO[Si](C)(C)C)=CC(O)C1O[Si](C)(C)C2609.6Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),2TMS,isomer #3CC1=CC=CC(O)=C1C(=O)OC1C(=O)C(CO)=CC(O[Si](C)(C)C)C1O[Si](C)(C)C2629.0Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),2TMS,isomer #4CC1=CC=CC(O)=C1C(=O)OC1=C(O[Si](C)(C)C)C(CO)=CC(O)C1O[Si](C)(C)C2594.0Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),2TMS,isomer #5CC1=CC=CC(O[Si](C)(C)C)=C1C(=O)OC1C(=O)C(CO)=CC(O[Si](C)(C)C)C1O2671.0Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),2TMS,isomer #6CC1=CC=CC(O)=C1C(=O)OC1C(=O)C(CO[Si](C)(C)C)=CC(O[Si](C)(C)C)C1O2619.2Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),2TMS,isomer #7CC1=CC=CC(O)=C1C(=O)OC1=C(O[Si](C)(C)C)C(CO)=CC(O[Si](C)(C)C)C1O2601.6Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),2TMS,isomer #8CC1=CC=CC(O[Si](C)(C)C)=C1C(=O)OC1C(=O)C(CO[Si](C)(C)C)=CC(O)C1O2644.1Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),2TMS,isomer #9CC1=CC=CC(O)=C1C(=O)OC1=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)=CC(O)C1O2592.9Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),3TMS,isomer #1CC1=CC=CC(O[Si](C)(C)C)=C1C(=O)OC1C(=O)C(CO[Si](C)(C)C)=CC(O)C1O[Si](C)(C)C2638.4Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),3TMS,isomer #10CC1=CC=CC(O[Si](C)(C)C)=C1C(=O)OC1=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)=CC(O)C1O2633.2Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),3TMS,isomer #2CC1=CC=CC(O[Si](C)(C)C)=C1C(=O)OC1C(=O)C(CO)=CC(O[Si](C)(C)C)C1O[Si](C)(C)C2656.1Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),3TMS,isomer #3CC1=CC=CC(O[Si](C)(C)C)=C1C(=O)OC1=C(O[Si](C)(C)C)C(CO)=CC(O)C1O[Si](C)(C)C2633.7Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),3TMS,isomer #4CC1=CC=CC(O)=C1C(=O)OC1C(=O)C(CO[Si](C)(C)C)=CC(O[Si](C)(C)C)C1O[Si](C)(C)C2602.4Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),3TMS,isomer #5CC1=CC=CC(O)=C1C(=O)OC1=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)=CC(O)C1O[Si](C)(C)C2609.8Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),3TMS,isomer #6CC1=CC=CC(O)=C1C(=O)OC1=C(O[Si](C)(C)C)C(CO)=CC(O[Si](C)(C)C)C1O[Si](C)(C)C2595.4Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),3TMS,isomer #7CC1=CC=CC(O[Si](C)(C)C)=C1C(=O)OC1C(=O)C(CO[Si](C)(C)C)=CC(O[Si](C)(C)C)C1O2665.8Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),3TMS,isomer #8CC1=CC=CC(O[Si](C)(C)C)=C1C(=O)OC1=C(O[Si](C)(C)C)C(CO)=CC(O[Si](C)(C)C)C1O2635.4Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),3TMS,isomer #9CC1=CC=CC(O)=C1C(=O)OC1=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)=CC(O[Si](C)(C)C)C1O2601.3Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),4TMS,isomer #1CC1=CC=CC(O[Si](C)(C)C)=C1C(=O)OC1C(=O)C(CO[Si](C)(C)C)=CC(O[Si](C)(C)C)C1O[Si](C)(C)C2651.3Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),4TMS,isomer #2CC1=CC=CC(O[Si](C)(C)C)=C1C(=O)OC1=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)=CC(O)C1O[Si](C)(C)C2681.5Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),4TMS,isomer #3CC1=CC=CC(O[Si](C)(C)C)=C1C(=O)OC1=C(O[Si](C)(C)C)C(CO)=CC(O[Si](C)(C)C)C1O[Si](C)(C)C2648.8Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),4TMS,isomer #4CC1=CC=CC(O)=C1C(=O)OC1=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)=CC(O[Si](C)(C)C)C1O[Si](C)(C)C2598.6Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),4TMS,isomer #5CC1=CC=CC(O[Si](C)(C)C)=C1C(=O)OC1=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)=CC(O[Si](C)(C)C)C1O2669.6Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),5TMS,isomer #1CC1=CC=CC(O[Si](C)(C)C)=C1C(=O)OC1=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)=CC(O[Si](C)(C)C)C1O[Si](C)(C)C2674.7Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),5TMS,isomer #1CC1=CC=CC(O[Si](C)(C)C)=C1C(=O)OC1=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)=CC(O[Si](C)(C)C)C1O[Si](C)(C)C2676.0Standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),1TBDMS,isomer #1CC1=CC=CC(O)=C1C(=O)OC1C(=O)C(CO)=CC(O)C1O[Si](C)(C)C(C)(C)C2940.2Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),1TBDMS,isomer #2CC1=CC=CC(O)=C1C(=O)OC1C(=O)C(CO)=CC(O[Si](C)(C)C(C)(C)C)C1O2938.5Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),1TBDMS,isomer #3CC1=CC=CC(O)=C1C(=O)OC1C(=O)C(CO[Si](C)(C)C(C)(C)C)=CC(O)C1O2912.0Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),1TBDMS,isomer #4CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1C(=O)C(CO)=CC(O)C1O2927.1Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),1TBDMS,isomer #5CC1=CC=CC(O)=C1C(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C(CO)=CC(O)C1O2868.6Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),2TBDMS,isomer #1CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1C(=O)C(CO)=CC(O)C1O[Si](C)(C)C(C)(C)C3133.9Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),2TBDMS,isomer #10CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C(CO)=CC(O)C1O3107.9Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),2TBDMS,isomer #2CC1=CC=CC(O)=C1C(=O)OC1C(=O)C(CO[Si](C)(C)C(C)(C)C)=CC(O)C1O[Si](C)(C)C(C)(C)C3093.8Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),2TBDMS,isomer #3CC1=CC=CC(O)=C1C(=O)OC1C(=O)C(CO)=CC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3124.1Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),2TBDMS,isomer #4CC1=CC=CC(O)=C1C(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C(CO)=CC(O)C1O[Si](C)(C)C(C)(C)C3072.9Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),2TBDMS,isomer #5CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1C(=O)C(CO)=CC(O[Si](C)(C)C(C)(C)C)C1O3138.7Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),2TBDMS,isomer #6CC1=CC=CC(O)=C1C(=O)OC1C(=O)C(CO[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C1O3099.7Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),2TBDMS,isomer #7CC1=CC=CC(O)=C1C(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C(CO)=CC(O[Si](C)(C)C(C)(C)C)C1O3088.4Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),2TBDMS,isomer #8CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1C(=O)C(CO[Si](C)(C)C(C)(C)C)=CC(O)C1O3100.5Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),2TBDMS,isomer #9CC1=CC=CC(O)=C1C(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=CC(O)C1O3067.5Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),3TBDMS,isomer #1CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1C(=O)C(CO[Si](C)(C)C(C)(C)C)=CC(O)C1O[Si](C)(C)C(C)(C)C3315.4Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),3TBDMS,isomer #10CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=CC(O)C1O3319.2Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),3TBDMS,isomer #2CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1C(=O)C(CO)=CC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3332.6Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),3TBDMS,isomer #3CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C(CO)=CC(O)C1O[Si](C)(C)C(C)(C)C3313.9Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),3TBDMS,isomer #4CC1=CC=CC(O)=C1C(=O)OC1C(=O)C(CO[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3297.7Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),3TBDMS,isomer #5CC1=CC=CC(O)=C1C(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=CC(O)C1O[Si](C)(C)C(C)(C)C3277.4Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),3TBDMS,isomer #6CC1=CC=CC(O)=C1C(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C(CO)=CC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3257.2Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),3TBDMS,isomer #7CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1C(=O)C(CO[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C1O3333.1Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),3TBDMS,isomer #8CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C(CO)=CC(O[Si](C)(C)C(C)(C)C)C1O3323.9Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),3TBDMS,isomer #9CC1=CC=CC(O)=C1C(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C1O3271.6Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),4TBDMS,isomer #1CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1C(=O)C(CO[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3502.5Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),4TBDMS,isomer #2CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=CC(O)C1O[Si](C)(C)C(C)(C)C3511.8Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),4TBDMS,isomer #3CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C(CO)=CC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3480.1Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),4TBDMS,isomer #4CC1=CC=CC(O)=C1C(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3430.1Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),4TBDMS,isomer #5CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C1O3501.6Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),5TBDMS,isomer #1CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3659.7Semi standard non polar33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),5TBDMS,isomer #1CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3512.3Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate) GC-MS (Non-derivatized) - 70eV, Positivesplash10-000l-9410000000-758cc2b54f6bf18d85802017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate) GC-MS (4 TMS) - 70eV, Positivesplash10-053r-2293080000-90c6536a7d067d5cc9da2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate) GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate) 10V, Positive-QTOFsplash10-0a4l-0987000000-18a2dcb963cadc098d532017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate) 20V, Positive-QTOFsplash10-052u-0961000000-5f295d3f12b7504f3b0f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate) 40V, Positive-QTOFsplash10-052r-9800000000-48ed3d30485c0b5c68592017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate) 10V, Negative-QTOFsplash10-0a4i-0549000000-2f953dbc68471c0dc8102017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate) 20V, Negative-QTOFsplash10-0a4i-0931000000-bb7923398079220ceedb2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate) 40V, Negative-QTOFsplash10-0a4i-1900000000-f6535998b006e25cf2ee2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate) 10V, Positive-QTOFsplash10-052f-0394000000-b3722ed09feb088178e32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate) 20V, Positive-QTOFsplash10-052r-1920000000-11871629e305455878562021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate) 40V, Positive-QTOFsplash10-0673-6900000000-2aee85abc1a539db50db2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate) 10V, Negative-QTOFsplash10-0pc9-0922000000-e03a598318cbd4adab4b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate) 20V, Negative-QTOFsplash10-0a6r-0910000000-968206ea7a784c9886362021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate) 40V, Negative-QTOFsplash10-0a4i-3900000000-f18b484958dd2964f12e2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020494
KNApSAcK IDNot Available
Chemspider ID20057935
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22297980
PDB IDNot Available
ChEBI ID174940
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .