Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2013-04-09 21:18:08 UTC |
---|
Update Date | 2021-09-14 15:18:17 UTC |
---|
HMDB ID | HMDB0059989 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide |
---|
Description | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide 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. 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | [H]C1(CC2=CC(O)=C(O[C@@]3([H])O[C@@]([H])(C(O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]3([H])O)C=C2)CCC(=O)O1 InChI=1S/C17H20O10/c18-9-6-7(5-8-2-4-11(19)25-8)1-3-10(9)26-17-14(22)12(20)13(21)15(27-17)16(23)24/h1,3,6,8,12-15,17-18,20-22H,2,4-5H2,(H,23,24)/t8?,12-,13-,14+,15-,17+/m1/s1 |
---|
Synonyms | Value | Source |
---|
5-(3',4'-Dihydroxyphenyl)-g-valerolactone-4'-O-glucuronide | Generator | 5-(3',4'-Dihydroxyphenyl)-γ-valerolactone-4'-O-glucuronide | Generator |
|
---|
Chemical Formula | C17H20O10 |
---|
Average Molecular Weight | 384.3347 |
---|
Monoisotopic Molecular Weight | 384.10564686 |
---|
IUPAC Name | (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-{2-hydroxy-4-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid |
---|
Traditional Name | (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-{2-hydroxy-4-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | O[C@H]1[C@H](O)[C@@H](OC2=C(O)C=C(CC3CCC(=O)O3)C=C2)O[C@H]([C@@H]1O)C(O)=O |
---|
InChI Identifier | InChI=1S/C17H20O10/c18-9-6-7(5-8-2-4-11(19)25-8)1-3-10(9)26-17-14(22)12(20)13(21)15(27-17)16(23)24/h1,3,6,8,12-15,17-18,20-22H,2,4-5H2,(H,23,24)/t8?,12-,13-,14+,15-,17+/m1/s1 |
---|
InChI Key | OTBJYBQGMPICIK-GHPVWUPISA-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. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic oxygen compounds |
---|
Class | Organooxygen compounds |
---|
Sub Class | Carbohydrates and carbohydrate conjugates |
---|
Direct Parent | Phenolic glycosides |
---|
Alternative Parents | |
---|
Substituents | - Phenolic glycoside
- Fatty acyl glycoside
- Fatty acyl glycoside of mono- or disaccharide
- 1-o-glucuronide
- O-glucuronide
- Glucuronic acid or derivatives
- Alkyl glycoside
- O-glycosyl compound
- Phenoxy compound
- Phenol ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Beta-hydroxy acid
- Phenol
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Fatty acyl
- Gamma butyrolactone
- Hydroxy acid
- Monosaccharide
- Benzenoid
- Oxane
- Pyran
- Tetrahydrofuran
- Lactone
- Secondary alcohol
- Carboxylic acid ester
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid
- Acetal
- Carboxylic acid derivative
- Polyol
- Organic oxide
- Alcohol
- Hydrocarbon derivative
- Carbonyl group
- Aromatic heteromonocyclic compound
|
---|
Molecular Framework | Aromatic heteromonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | 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 | | Show more...
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,1TMS,isomer #1 | C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2O)O[C@@H](C(=O)O)[C@@H]1O | 3262.2 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,1TMS,isomer #2 | C[Si](C)(C)O[C@@H]1[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2O)O[C@@H](C(=O)O)[C@H](O)[C@H]1O | 3255.7 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,1TMS,isomer #3 | C[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC=C1O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O | 3246.8 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,1TMS,isomer #4 | C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2O)O[C@H]1C(=O)O | 3237.8 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,1TMS,isomer #5 | C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CC3CCC(=O)O3)C=C2O)[C@@H](O)[C@H](O)[C@H]1O | 3216.9 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,2TMS,isomer #1 | C[Si](C)(C)O[C@@H]1[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2O)O[C@@H](C(=O)O)[C@H](O)[C@H]1O[Si](C)(C)C | 3245.1 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,2TMS,isomer #10 | C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CC3CCC(=O)O3)C=C2O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C | 3237.5 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,2TMS,isomer #2 | C[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC=C1O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O | 3259.8 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,2TMS,isomer #3 | C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CC3CCC(=O)O3)C=C2O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O | 3232.7 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,2TMS,isomer #4 | C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2O)O[C@@H](C(=O)O)[C@@H]1O[Si](C)(C)C | 3246.9 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,2TMS,isomer #5 | C[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC=C1O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C | 3236.6 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,2TMS,isomer #6 | C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CC3CCC(=O)O3)C=C2O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O | 3226.8 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,2TMS,isomer #7 | C[Si](C)(C)O[C@@H]1[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2O)O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@H]1O | 3250.0 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,2TMS,isomer #8 | C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CC3CCC(=O)O3)C=C2O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O | 3229.2 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,2TMS,isomer #9 | C[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC=C1O[C@H]1O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O | 3243.3 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,3TMS,isomer #1 | C[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC=C1O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C | 3237.3 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,3TMS,isomer #10 | C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CC3CCC(=O)O3)C=C2O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C | 3234.6 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,3TMS,isomer #2 | C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CC3CCC(=O)O3)C=C2O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O | 3228.2 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,3TMS,isomer #3 | C[Si](C)(C)O[C@@H]1[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2O)O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C | 3237.2 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,3TMS,isomer #4 | C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CC3CCC(=O)O3)C=C2O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O | 3237.3 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,3TMS,isomer #5 | C[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC=C1O[C@H]1O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O | 3249.1 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,3TMS,isomer #6 | C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CC3CCC(=O)O3)C=C2O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C | 3237.8 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,3TMS,isomer #7 | C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CC3CCC(=O)O3)C=C2O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O | 3224.4 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,3TMS,isomer #8 | C[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC=C1O[C@H]1O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C | 3258.3 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,3TMS,isomer #9 | C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CC3CCC(=O)O3)C=C2O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C | 3251.7 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,4TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CC3CCC(=O)O3)C=C2O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O | 3215.6 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,4TMS,isomer #2 | C[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC=C1O[C@H]1O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C | 3242.8 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,4TMS,isomer #3 | C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CC3CCC(=O)O3)C=C2O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C | 3219.8 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,4TMS,isomer #4 | C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CC3CCC(=O)O3)C=C2O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C | 3229.8 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,4TMS,isomer #5 | C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CC3CCC(=O)O3)C=C2O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C | 3236.4 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,5TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CC3CCC(=O)O3)C=C2O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C | 3252.3 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2O)O[C@@H](C(=O)O)[C@@H]1O | 3512.9 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2O)O[C@@H](C(=O)O)[C@H](O)[C@H]1O | 3520.7 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC=C1O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O | 3531.0 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,1TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2O)O[C@H]1C(=O)O | 3498.0 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,1TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CC3CCC(=O)O3)C=C2O)[C@@H](O)[C@H](O)[C@H]1O | 3494.8 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2O)O[C@@H](C(=O)O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C | 3705.6 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,2TBDMS,isomer #10 | CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CC3CCC(=O)O3)C=C2O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C | 3709.8 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC=C1O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O | 3740.8 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CC3CCC(=O)O3)C=C2O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O | 3697.7 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2O)O[C@@H](C(=O)O)[C@@H]1O[Si](C)(C)C(C)(C)C | 3697.0 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,2TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC=C1O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C | 3736.5 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,2TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CC3CCC(=O)O3)C=C2O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O | 3710.5 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,2TBDMS,isomer #7 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2O)O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O | 3709.5 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,2TBDMS,isomer #8 | CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CC3CCC(=O)O3)C=C2O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O | 3709.2 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,2TBDMS,isomer #9 | CC(C)(C)[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC=C1O[C@H]1O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O | 3727.5 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC=C1O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C | 3908.1 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,3TBDMS,isomer #10 | CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CC3CCC(=O)O3)C=C2O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C | 3921.0 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CC3CCC(=O)O3)C=C2O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O | 3894.5 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2O)O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C | 3886.8 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,3TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CC3CCC(=O)O3)C=C2O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O | 3916.6 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,3TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC=C1O[C@H]1O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O | 3909.5 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,3TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CC3CCC(=O)O3)C=C2O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C | 3900.3 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,3TBDMS,isomer #7 | CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CC3CCC(=O)O3)C=C2O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O | 3924.5 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,3TBDMS,isomer #8 | CC(C)(C)[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC=C1O[C@H]1O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C | 3930.0 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,3TBDMS,isomer #9 | CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CC3CCC(=O)O3)C=C2O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C | 3926.7 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CC3CCC(=O)O3)C=C2O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O | 4088.3 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,4TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC=C1O[C@H]1O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C | 4072.8 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,4TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CC3CCC(=O)O3)C=C2O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C | 4087.0 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,4TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CC3CCC(=O)O3)C=C2O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C | 4091.4 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,4TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CC3CCC(=O)O3)C=C2O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C | 4120.2 | Semi standard non polar | 33892256 |
| Show more...
---|
Spectra |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive | splash10-07vs-7393000000-9e5d2516c1bfcf90a3a4 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide GC-MS (4 TMS) - 70eV, Positive | splash10-0a4i-3022029000-4fb28db4992e513764ac | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide 10V, Positive-QTOF | splash10-0ap0-0449000000-fe5b377019be11eb4318 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide 20V, Positive-QTOF | splash10-0a4r-0931000000-e2aac4e8d4e763754c3e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide 40V, Positive-QTOF | splash10-0aba-1910000000-f04fb36a8d821e654fa4 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide 10V, Negative-QTOF | splash10-0540-1339000000-777b495cd5dadc619ff3 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide 20V, Negative-QTOF | splash10-0a4i-4895000000-511a2a454fae1b223a24 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide 40V, Negative-QTOF | splash10-052f-9420000000-274ad576dfc356cebb55 | 2017-10-06 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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 | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
| Show more...
---|
Biological Properties |
---|
Cellular Locations | Not Available |
---|
Biospecimen Locations | |
---|
Tissue Locations | |
---|
Pathways | |
---|
Normal Concentrations |
---|
| |
Blood | Expected but not Quantified | Not Quantified | Not Available | Not Available | Normal | | details | Blood | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Normal | | details | Urine | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Male | Normal | | details | Urine | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Normal | | details | Urine | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Normal | | details |
|
---|
Abnormal Concentrations |
---|
| |
Urine | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Diabetes mellitus | | details |
|
---|
Associated Disorders and Diseases |
---|
Disease References | Diabetes mellitus type 2 |
---|
- Llorach R, Urpi-Sarda M, Tulipani S, Garcia-Aloy M, Monagas M, Andres-Lacueva C: Metabolomic fingerprint in patients at high risk of cardiovascular disease by cocoa intervention. Mol Nutr Food Res. 2013 Jun;57(6):962-73. doi: 10.1002/mnfr.201200736. Epub 2013 May 2. [PubMed:23637065 ]
|
|
---|
Associated OMIM IDs | - 125853 (Diabetes mellitus type 2)
|
---|
External Links |
---|
DrugBank ID | Not Available |
---|
Phenol Explorer Compound ID | Not Available |
---|
FooDB ID | FDB093654 |
---|
KNApSAcK ID | Not Available |
---|
Chemspider ID | Not Available |
---|
KEGG Compound ID | Not Available |
---|
BioCyc ID | Not Available |
---|
BiGG ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
METLIN ID | Not Available |
---|
PubChem Compound | 124202077 |
---|
PDB ID | Not Available |
---|
ChEBI ID | 88695 |
---|
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 | - van der Hooft JJ, de Vos RC, Mihaleva V, Bino RJ, Ridder L, de Roo N, Jacobs DM, van Duynhoven JP, Vervoort J: Structural elucidation and quantification of phenolic conjugates present in human urine after tea intake. Anal Chem. 2012 Aug 21;84(16):7263-71. doi: 10.1021/ac3017339. Epub 2012 Aug 2. [PubMed:22827565 ]
|
---|