precursor

Showing entry for Cyclo(pro-ile)

Identification

PhytoHub ID
PHUB002523
Name
Cyclo(pro-ile)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
196.25
Monoisotopic Mass
196.121177763
Chemical Formula
C10H16N2O2
IUPAC Name
3-propyl-octahydropyrrolo[1,2-a]pyrazine-1,4-dione
InChI Key
XHSJAENZJRHKAH-UHFFFAOYNA-N
InChI Identifier
InChI=1/C10H16N2O2/c1-2-4-7-10(14)12-6-3-5-8(12)9(13)11-7/h7-8H,2-6H2,1H3,(H,11,13)
SMILES
CCCC1NC(=O)C2CCCN2C1=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.09e+02 g/l
LogS (ALOGPS)
-0.26
LogP (ALOGPS)
-0.09
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
49.410000000000004
Refractivity
51.4089
Polarizability
21.25224185613508
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.588652962634753
pKa (strongest acidic)
11.405348038728444
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 TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
CoffeeCoffee and coffee products PublicationsShow

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

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