5-(Phenyl)-γ-valerolactone-3'-methoxy-4'-sulfate
Showing entry for 5-(Phenyl)-γ-valerolactone-3'-methoxy-4'-sulfate
Identification
- PhytoHub ID
- PHUB002216
- Name
- 5-(Phenyl)-γ-valerolactone-3'-methoxy-4'-sulfate
- Systematic Name
- 5-(Phenyl)-γ-valerolactone-3'-methoxy-4'-sulfate
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 302.3
- Monoisotopic Mass
- 302.046023965
- Chemical Formula
- C12H14O7S
- IUPAC Name
- (2-methoxy-4-{[(2R)-5-oxooxolan-2-yl]methyl}phenyl)oxidanesulfonic acid
- InChI Key
- FYRRHCSCZYSADR-SECBINFHSA-N
- InChI Identifier
InChI=1S/C12H14O7S/c1-17-11-7-8(6-9-3-5-12(13)18-9)2-4-10(11)19-20(14,15)16/h2,4,7,9H,3,5-6H2,1H3,(H,14,15,16)/t9-/m1/s1
- SMILES
COC1=CC(C[C@H]2CCC(=O)O2)=CC=C1OS(O)(=O)=O
- Structure
Structure for 5-(Phenyl)-γ-valerolactone-3'-methoxy-4'-sulfate
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 5
- Polar Surface Area
- 99.13000000000001
- Refractivity
- 67.7818
- Polarizability
- 28.011148717667538
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.915055610837539
- pKa (strongest acidic)
- -2.0779261468112624
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Flavonoid metabolites
- Sub-class
- Phenylvalerolactones and phenylvaleric acids
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Apple Flavan-3-ols | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
| Cranberry Flavan-3-ols | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
| Almond Flavan-3-ols | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
| (-)-Epicatechin | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Apple Flavan-3-ols | 5-(Phenyl)-γ-valerolactone-3'-methoxy-4'-sulfate | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | <1% | C12H14O7S | 302.046023965 | Detailed Intervention Studies | Publications | ||
| Cranberry Flavan-3-ols | 5-(Phenyl)-γ-valerolactone-3'-methoxy-4'-sulfate | human | plasma, urine | host-gut microbiota co-metabolite | 3h-5h | <20 nmol/L | <1% | C12H14O7S | 302.046023965 | Detailed Intervention Studies | Publications | ||
| Almond Flavan-3-ols | 5-(Phenyl)-γ-valerolactone-3'-methoxy-4'-sulfate | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | <1% | C12H14O7S | 302.046023965 | Detailed Intervention Studies | Publications | ||
| (-)-Epicatechin | 5-(Phenyl)-γ-valerolactone-3'-methoxy-4'-sulfate | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | Not Available | C12H14O7S | 302.046023965 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value | |||
|---|---|---|---|---|---|---|
| Apple Flavan-3-ols | 5-(Phenyl)-γ-valerolactone-3'-methoxy-4'-sulfate | Microbiota | Effect, clusters | Publications | ||
| Cranberry Flavan-3-ols | 5-(Phenyl)-γ-valerolactone-3'-methoxy-4'-sulfate | Microbiota | Effect, clusters | Publications | ||
| (-)-Epicatechin | 5-(Phenyl)-γ-valerolactone-3'-methoxy-4'-sulfate | Microbiota | Effect, clusters | Publications |