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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2019-10-07 19:12:44 UTC
Update Date2022-03-07 03:18:16 UTC
HMDB IDHMDB0240445
Secondary Accession NumbersNone
Metabolite Identification
Common Name3,4-Dihydroxyphenylvaleric acid 3 glucuronide
Description3,4-Dihydroxyphenylvaleric acid 3 glucuronide belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. Based on a literature review very few articles have been published on 3,4-Dihydroxyphenylvaleric acid 3 glucuronide.
Structure
Thumb
Synonyms
ValueSource
3,4-Dihydroxyphenylvalerate 3 glucuronideGenerator
(2S,4S,6S)-6-[5-(4-Carboxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylateHMDB
Chemical FormulaC17H22O10
Average Molecular Weight386.353
Monoisotopic Molecular Weight386.121296908
IUPAC Name(2S,4S,6S)-6-[5-(4-carboxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Traditional Name(2S,4S,6S)-6-[5-(4-carboxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
[H][C@@]1(OC2=C(O)C=CC(CCCCC(O)=O)=C2)O[C@]([H])(C(O)=O)C([H])(O)[C@]([H])(O)C1([H])O
InChI Identifier
InChI=1S/C17H22O10/c18-9-6-5-8(3-1-2-4-11(19)20)7-10(9)26-17-14(23)12(21)13(22)15(27-17)16(24)25/h5-7,12-15,17-18,21-23H,1-4H2,(H,19,20)(H,24,25)/t12-,13?,14?,15-,17+/m0/s1
InChI KeyPFXCVFMGZFVRNQ-IASGZQPQSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSaccharolipids
Sub ClassNot Available
Direct ParentSaccharolipids
Alternative Parents
Substituents
  • Saccharolipid
  • Phenolic glycoside
  • O-glucuronide
  • 1-o-glucuronide
  • Glucuronic acid or derivatives
  • Hexose monosaccharide
  • O-glycosyl compound
  • Glycosyl compound
  • Phenoxy compound
  • Medium-chain fatty acid
  • Phenol ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Hydroxy fatty acid
  • Heterocyclic fatty acid
  • Beta-hydroxy acid
  • Fatty acyl
  • Fatty acid
  • Benzenoid
  • Pyran
  • Oxane
  • Monosaccharide
  • Hydroxy acid
  • Dicarboxylic acid or derivatives
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Acetal
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • 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
logP0.56ALOGPS
logP0.39ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)3.11ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area173.98 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity87.14 m³·mol⁻¹ChemAxon
Polarizability37.21 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+185.65830932474
DeepCCS[M-H]-182.95130932474
DeepCCS[M-2H]-216.61230932474
DeepCCS[M+Na]+192.97530932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,4-Dihydroxyphenylvaleric acid 3 glucuronide[H][C@@]1(OC2=C(O)C=CC(CCCCC(O)=O)=C2)O[C@]([H])(C(O)=O)C([H])(O)[C@]([H])(O)C1([H])O4939.9Standard polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide[H][C@@]1(OC2=C(O)C=CC(CCCCC(O)=O)=C2)O[C@]([H])(C(O)=O)C([H])(O)[C@]([H])(O)C1([H])O3231.3Standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide[H][C@@]1(OC2=C(O)C=CC(CCCCC(O)=O)=C2)O[C@]([H])(C(O)=O)C([H])(O)[C@]([H])(O)C1([H])O3252.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,1TMS,isomer #1C[Si](C)(C)OC1=CC=C(CCCCC(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O)C1O3324.4Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,1TMS,isomer #2C[Si](C)(C)OC(=O)CCCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O)C2O)=C13289.5Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,1TMS,isomer #3C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O)C(O)[C@@H](O)C1O3284.6Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,1TMS,isomer #4C[Si](C)(C)OC1[C@@H](C(=O)O)O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O)C(O)[C@H]1O3323.6Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,1TMS,isomer #5C[Si](C)(C)O[C@@H]1C(O)[C@H](OC2=CC(CCCCC(=O)O)=CC=C2O)O[C@H](C(=O)O)C1O3308.0Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,1TMS,isomer #6C[Si](C)(C)OC1[C@H](OC2=CC(CCCCC(=O)O)=CC=C2O)O[C@H](C(=O)O)C(O)[C@@H]1O3339.0Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TMS,isomer #1C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O)C2O)=C13233.2Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TMS,isomer #10C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O)C(O[Si](C)(C)C)[C@@H](O)C1O3253.2Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TMS,isomer #11C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O)C(O)[C@@H](O[Si](C)(C)C)C1O3241.4Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TMS,isomer #12C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O)C(O)[C@@H](O)C1O[Si](C)(C)C3264.8Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TMS,isomer #13C[Si](C)(C)OC1[C@H](OC2=CC(CCCCC(=O)O)=CC=C2O)O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@@H]1O3300.5Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TMS,isomer #14C[Si](C)(C)OC1[C@@H](C(=O)O)O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O)C(O)[C@H]1O[Si](C)(C)C3303.5Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TMS,isomer #15C[Si](C)(C)OC1[C@H](OC2=CC(CCCCC(=O)O)=CC=C2O)O[C@H](C(=O)O)C(O)[C@@H]1O[Si](C)(C)C3304.1Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TMS,isomer #2C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O[Si](C)(C)C)C(O)[C@@H](O)C1O3252.6Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TMS,isomer #3C[Si](C)(C)OC1=CC=C(CCCCC(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O)C1O3297.8Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TMS,isomer #4C[Si](C)(C)OC1=CC=C(CCCCC(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C)C1O3286.8Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TMS,isomer #5C[Si](C)(C)OC1=CC=C(CCCCC(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O)C1O[Si](C)(C)C3304.3Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TMS,isomer #6C[Si](C)(C)OC(=O)CCCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O)[C@H](O)C2O)=C13175.9Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TMS,isomer #7C[Si](C)(C)OC(=O)CCCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O)C2O)=C13233.3Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TMS,isomer #8C[Si](C)(C)OC(=O)CCCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C)C2O)=C13233.9Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TMS,isomer #9C[Si](C)(C)OC(=O)CCCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O)C2O[Si](C)(C)C)=C13234.0Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TMS,isomer #1C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O)[C@H](O)C2O)=C13145.9Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TMS,isomer #10C[Si](C)(C)OC1=CC=C(CCCCC(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C3258.5Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TMS,isomer #11C[Si](C)(C)OC(=O)CCCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H](O)C2O)=C13156.5Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TMS,isomer #12C[Si](C)(C)OC(=O)CCCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O)[C@H](O[Si](C)(C)C)C2O)=C13144.6Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TMS,isomer #13C[Si](C)(C)OC(=O)CCCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O)[C@H](O)C2O[Si](C)(C)C)=C13153.1Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TMS,isomer #14C[Si](C)(C)OC(=O)CCCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C2O)=C13204.1Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TMS,isomer #15C[Si](C)(C)OC(=O)CCCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O)C2O[Si](C)(C)C)=C13203.9Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TMS,isomer #16C[Si](C)(C)OC(=O)CCCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C)C2O[Si](C)(C)C)=C13194.2Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TMS,isomer #17C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1O3232.0Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TMS,isomer #18C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O)C(O[Si](C)(C)C)[C@@H](O)C1O[Si](C)(C)C3237.9Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TMS,isomer #19C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O)C(O)[C@@H](O[Si](C)(C)C)C1O[Si](C)(C)C3235.5Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TMS,isomer #2C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O)C2O)=C13193.8Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TMS,isomer #20C[Si](C)(C)OC1[C@H](OC2=CC(CCCCC(=O)O)=CC=C2O)O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3272.4Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TMS,isomer #3C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C)C2O)=C13188.5Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TMS,isomer #4C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O)C2O[Si](C)(C)C)=C13192.0Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TMS,isomer #5C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O)C1O3228.4Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TMS,isomer #6C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O[Si](C)(C)C)C(O)[C@@H](O[Si](C)(C)C)C1O3199.9Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TMS,isomer #7C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O[Si](C)(C)C)C(O)[C@@H](O)C1O[Si](C)(C)C3234.2Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TMS,isomer #8C[Si](C)(C)OC1=CC=C(CCCCC(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O3260.8Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TMS,isomer #9C[Si](C)(C)OC1=CC=C(CCCCC(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O)C1O[Si](C)(C)C3257.8Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TMS,isomer #1C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H](O)C2O)=C13152.3Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TMS,isomer #10C[Si](C)(C)OC1=CC=C(CCCCC(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C3237.0Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TMS,isomer #11C[Si](C)(C)OC(=O)CCCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C2O)=C13146.9Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TMS,isomer #12C[Si](C)(C)OC(=O)CCCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H](O)C2O[Si](C)(C)C)=C13156.0Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TMS,isomer #13C[Si](C)(C)OC(=O)CCCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O)[C@H](O[Si](C)(C)C)C2O[Si](C)(C)C)=C13138.8Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TMS,isomer #14C[Si](C)(C)OC(=O)CCCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C2O[Si](C)(C)C)=C13171.2Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TMS,isomer #15C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1O[Si](C)(C)C3218.5Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TMS,isomer #2C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O)[C@H](O[Si](C)(C)C)C2O)=C13140.1Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TMS,isomer #3C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O)[C@H](O)C2O[Si](C)(C)C)=C13156.7Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TMS,isomer #4C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C2O)=C13181.9Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TMS,isomer #5C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O)C2O[Si](C)(C)C)=C13183.1Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TMS,isomer #6C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C)C2O[Si](C)(C)C)=C13167.9Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TMS,isomer #7C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1O3210.4Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TMS,isomer #8C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O)C1O[Si](C)(C)C3226.6Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TMS,isomer #9C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O[Si](C)(C)C)C(O)[C@@H](O[Si](C)(C)C)C1O[Si](C)(C)C3215.1Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,5TMS,isomer #1C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C2O)=C13162.5Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,5TMS,isomer #2C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H](O)C2O[Si](C)(C)C)=C13177.8Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,5TMS,isomer #3C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O)[C@H](O[Si](C)(C)C)C2O[Si](C)(C)C)=C13155.3Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,5TMS,isomer #4C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C2O[Si](C)(C)C)=C13165.6Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,5TMS,isomer #5C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1O[Si](C)(C)C3210.0Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,5TMS,isomer #6C[Si](C)(C)OC(=O)CCCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C2O[Si](C)(C)C)=C13157.8Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,6TMS,isomer #1C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C2O[Si](C)(C)C)=C13179.4Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(CCCCC(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O)C1O3585.3Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O)C2O)=C13564.2Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O)C(O)[C@@H](O)C1O3563.0Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1[C@@H](C(=O)O)O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O)C(O)[C@H]1O3590.3Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@@H]1C(O)[C@H](OC2=CC(CCCCC(=O)O)=CC=C2O)O[C@H](C(=O)O)C1O3558.3Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1[C@H](OC2=CC(CCCCC(=O)O)=CC=C2O)O[C@H](C(=O)O)C(O)[C@@H]1O3606.0Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O)C2O)=C13757.8Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)C1O3761.3Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)C1O3723.9Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O)C(O)[C@@H](O)C1O[Si](C)(C)C(C)(C)C3773.4Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1[C@H](OC2=CC(CCCCC(=O)O)=CC=C2O)O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H]1O3794.1Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1[C@@H](C(=O)O)O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O)C(O)[C@H]1O[Si](C)(C)C(C)(C)C3741.9Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1[C@H](OC2=CC(CCCCC(=O)O)=CC=C2O)O[C@H](C(=O)O)C(O)[C@@H]1O[Si](C)(C)C(C)(C)C3747.0Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O[Si](C)(C)C(C)(C)C)C(O)[C@@H](O)C1O3749.3Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C(CCCCC(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C1O3764.5Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC=C(CCCCC(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C1O3729.8Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC=C(CCCCC(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O)C1O[Si](C)(C)C(C)(C)C3775.7Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@H](O)C2O)=C13703.7Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C2O)=C13746.6Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C2O)=C13729.1Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O)C2O[Si](C)(C)C(C)(C)C)=C13751.7Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@H](O)C2O)=C13892.3Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC=C(CCCCC(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3906.6Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C2O)=C13875.6Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C2O)=C13857.3Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@H](O)C2O[Si](C)(C)C(C)(C)C)=C13873.9Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C2O)=C13885.7Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C2O[Si](C)(C)C(C)(C)C)=C13911.7Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C13886.9Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1O3895.9Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)C1O[Si](C)(C)C(C)(C)C3942.4Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3906.8Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C2O)=C13923.0Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC1[C@H](OC2=CC(CCCCC(=O)O)=CC=C2O)O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C3910.6Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C2O)=C13920.5Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O)C2O[Si](C)(C)C(C)(C)C)=C13926.6Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)C1O3925.7Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O[Si](C)(C)C(C)(C)C)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)C1O3896.3Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O[Si](C)(C)C(C)(C)C)C(O)[C@@H](O)C1O[Si](C)(C)C(C)(C)C3933.8Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC=C(CCCCC(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1O3905.6Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC=C(CCCCC(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C1O[Si](C)(C)C(C)(C)C3940.3Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C2O)=C14057.5Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC=C(CCCCC(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4086.6Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C2O)=C14008.6Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C2O[Si](C)(C)C(C)(C)C)=C14054.9Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C14003.0Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C14023.1Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4084.7Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C2O)=C14039.5Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@H](O)C2O[Si](C)(C)C(C)(C)C)=C14054.9Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C2O)=C14066.1Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C2O[Si](C)(C)C(C)(C)C)=C14087.1Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C14060.3Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1O4074.7Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)C1O[Si](C)(C)C(C)(C)C4126.1Semi standard non polar33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O[Si](C)(C)C(C)(C)C)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4079.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,4-Dihydroxyphenylvaleric acid 3 glucuronide 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 - 3,4-Dihydroxyphenylvaleric acid 3 glucuronide 10V, Negative-QTOFsplash10-014i-0409000000-918aca5023ab7cf62b302021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenylvaleric acid 3 glucuronide 20V, Negative-QTOFsplash10-052r-2932000000-f5d927c1d0e34f5157ed2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenylvaleric acid 3 glucuronide 40V, Negative-QTOFsplash10-000i-1900000000-881fb241c451961c362f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenylvaleric acid 3 glucuronide 10V, Positive-QTOFsplash10-0gvx-0923000000-f9b373b2b1a88c74156b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenylvaleric acid 3 glucuronide 20V, Positive-QTOFsplash10-00ko-0901000000-e5f44bd0a54a553aa0d72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenylvaleric acid 3 glucuronide 40V, Positive-QTOFsplash10-0002-0900000000-00849fd06c5332f61aa82021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB093617
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ReferencesNot Available