cyclo(pro-val)
precursor
Showing entry for cyclo(pro-val)
Identification
- PhytoHub ID
- PHUB002352
- Name
- cyclo(pro-val)
- Systematic Name
- (3S,8aS)-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
- Synonyms
- cyclo(L-Pro-L-Val)
- cyclo(prolyl-valyl)
- CAS Number
- 2854-40-2
- Average Mass
- 196.25
- Monoisotopic Mass
- 196.121177763
- Chemical Formula
- C10H16N2O2
- IUPAC Name
- 3-(propan-2-yl)-octahydropyrrolo[1,2-a]pyrazine-1,4-dione
- InChI Key
- XLUAWXQORJEMBD-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H16N2O2/c1-6(2)8-10(14)12-5-3-4-7(12)9(13)11-8/h6-8H,3-5H2,1-2H3,(H,11,13)
- SMILES
CC(C)C1NC(=O)C2CCCN2C1=O
- Structure
Structure for cyclo(pro-val)
Calculated Properties
- Solubility (ALOGPS)
- 9.31e+01 g/l
- LogS (ALOGPS)
- -0.32
- LogP (ALOGPS)
- -0.23
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 1
- Polar Surface Area
- 49.410000000000004
- Refractivity
- 51.279500000000006
- Polarizability
- 20.86393918944927
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.4925890179968997
- pKa (strongest acidic)
- 11.368425178741195
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Miscellaneous N-containing compounds
- Sub-class
- Not Available
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Cocoa | Cocoa and cocoa products | Publications | Show | |
| Coffee | Coffee and coffee products | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available