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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2017-09-17 16:25:28 UTC
Update Date2021-09-14 15:16:47 UTC
HMDB IDHMDB0132498
Secondary Accession NumbersNone
Metabolite Identification
Common Name6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Description6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 6--3,4,5-trihydroxyoxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-(4-hydroxyphenyl)acetic acid. 6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). This aromatic-OH-glucuronidation occurs in humans. It is generated by UDP-glucuronosyltransferase 1-1 (P22309) enzyme via an aromatic-OH-glucuronidation reaction.
Structure
Data?1563875927
Synonyms
ValueSource
6-[4-(Carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylateGenerator
Chemical FormulaC14H16O9
Average Molecular Weight328.273
Monoisotopic Molecular Weight328.079432095
IUPAC Name6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Traditional Name6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC1C(O)C(OC2=CC=C(CC(O)=O)C=C2)OC(C1O)C(O)=O
InChI Identifier
InChI=1S/C14H16O9/c15-8(16)5-6-1-3-7(4-2-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-4,9-12,14,17-19H,5H2,(H,15,16)(H,20,21)
InChI KeyDPTGYOOHBJLCOL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentPhenolic glycosides
Alternative Parents
Substituents
  • Phenolic glycoside
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Hexose monosaccharide
  • O-glycosyl compound
  • Phenoxy compound
  • Phenol ether
  • Beta-hydroxy acid
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Hydroxy acid
  • Monosaccharide
  • Benzenoid
  • Oxane
  • Pyran
  • Secondary alcohol
  • Oxacycle
  • Carboxylic acid
  • Acetal
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Polyol
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxide
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
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
logP-0.52ALOGPS
logP-0.64ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)3.09ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area153.75 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity71.36 m³·mol⁻¹ChemAxon
Polarizability30.44 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+175.06531661259
DarkChem[M-H]-173.5931661259
DeepCCS[M+H]+169.78830932474
DeepCCS[M-H]-167.4330932474
DeepCCS[M-2H]-200.31630932474
DeepCCS[M+Na]+175.88230932474
AllCCS[M+H]+174.332859911
AllCCS[M+H-H2O]+171.332859911
AllCCS[M+NH4]+177.132859911
AllCCS[M+Na]+177.932859911
AllCCS[M-H]-171.232859911
AllCCS[M+Na-2H]-171.132859911
AllCCS[M+HCOO]-171.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acidOC1C(O)C(OC2=CC=C(CC(O)=O)C=C2)OC(C1O)C(O)=O4623.9Standard polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acidOC1C(O)C(OC2=CC=C(CC(O)=O)C=C2)OC(C1O)C(O)=O2941.1Standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acidOC1C(O)C(OC2=CC=C(CC(O)=O)C=C2)OC(C1O)C(O)=O2903.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #1C[Si](C)(C)OC1C(O)C(OC2=CC=C(CC(=O)O)C=C2)OC(C(=O)O)C1O2899.4Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #2C[Si](C)(C)OC1C(OC2=CC=C(CC(=O)O)C=C2)OC(C(=O)O)C(O)C1O2919.4Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #3C[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O)C=C12902.6Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #4C[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC=C(CC(=O)O)C=C2)C(O)C1O2894.3Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #5C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(=O)O)C=C2)C(O)C(O)C1O2905.8Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #1C[Si](C)(C)OC1C(OC2=CC=C(CC(=O)O)C=C2)OC(C(=O)O)C(O)C1O[Si](C)(C)C2915.2Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #10C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(=O)O)C=C2)C(O)C(O)C1O[Si](C)(C)C2850.2Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)C=C12859.3Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #3C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(=O)O)C=C2)C(O)C(O[Si](C)(C)C)C1O2850.7Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #4C[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC=C(CC(=O)O)C=C2)C(O)C1O[Si](C)(C)C2893.6Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #5C[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)C=C12852.2Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #6C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(=O)O)C=C2)C(O[Si](C)(C)C)C(O)C1O2859.2Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #7C[Si](C)(C)OC1C(OC2=CC=C(CC(=O)O)C=C2)OC(C(=O)O)C(O[Si](C)(C)C)C1O2899.1Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #8C[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O)C=C12804.9Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #9C[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)C=C12850.1Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C12834.7Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #10C[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C12767.9Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(=O)O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O2861.4Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #3C[Si](C)(C)OC1C(OC2=CC=C(CC(=O)O)C=C2)OC(C(=O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C2921.1Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #4C[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C12778.7Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #5C[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C12838.8Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #6C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(=O)O)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C2842.9Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #7C[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C12785.8Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #8C[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C12854.9Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #9C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(=O)O)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C2869.8Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C12801.1Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #2C[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C12831.9Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #3C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(=O)O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2866.2Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #4C[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C12788.4Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #5C[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C12823.0Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C12823.8Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C(O)C(OC2=CC=C(CC(=O)O)C=C2)OC(C(=O)O)C1O3189.5Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(CC(=O)O)C=C2)OC(C(=O)O)C(O)C1O3194.7Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O)C=C13185.7Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC=C(CC(=O)O)C=C2)C(O)C1O3167.1Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(=O)O)C=C2)C(O)C(O)C1O3174.7Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(CC(=O)O)C=C2)OC(C(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C3396.4Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(=O)O)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3344.7Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C13394.3Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(=O)O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3358.8Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC=C(CC(=O)O)C=C2)C(O)C1O[Si](C)(C)C(C)(C)C3377.7Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C13379.7Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(=O)O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3362.4Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(CC(=O)O)C=C2)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O3386.3Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C13339.0Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C13380.8Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C13572.5Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C13516.6Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(=O)O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3562.8Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(CC(=O)O)C=C2)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3572.5Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C13517.3Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C13567.4Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(=O)O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3554.4Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C13524.3Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C13579.5Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(=O)O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3577.6Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C13698.6Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C13731.6Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(=O)O)C=C2)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)C3737.2Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C13698.8Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C13744.3Semi standard non polar33892256
6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C13856.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (5 TMS) - 70eV, Positivesplash10-00di-1110139000-de62f1550a48faf9fc882017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0bt9-9562000000-6b0df32cc6f039d37ddf2017-11-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 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 - 6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Positive-QTOFsplash10-0iki-0948000000-9eccdc00ee71963e76822019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Positive-QTOFsplash10-0k9i-0900000000-b1053b777fc85cf579fe2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Positive-QTOFsplash10-0a4i-1900000000-f30103fce4e4eb35b1da2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Negative-QTOFsplash10-0ke9-0968000000-f23f06811ce72f8956122019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Negative-QTOFsplash10-0zgi-1931000000-1bc95e9e591c79f669062019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Negative-QTOFsplash10-0zgi-1900000000-391fd6b034592225b9b22019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Positive-QTOFsplash10-01t9-0917000000-8cb2c67e4c04a095b72c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Positive-QTOFsplash10-01p9-0953000000-4e9634e5abfb05c161c62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Positive-QTOFsplash10-08fu-4930000000-3e7d2be964e5fb7c6d322021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Negative-QTOFsplash10-0aor-0963000000-c12db10686c2a775c2632021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Negative-QTOFsplash10-0a59-3920000000-6395da645745617d20fe2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Negative-QTOFsplash10-057i-6900000000-da0f3ab85373ef3c13182021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131836670
PDB IDNot Available
ChEBI IDNot Available
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. Djoumbou Feunang, Yannick (2017). Cheminformatics Tools for Enabling Metabolomics, 2017 (PhD thesis). University of Alberta.