Back to Compounds

Showing Compound (3xi,6xi)-Cyclo(alanylvalyl) (FDB012126)

Record Information
Version1.0
Creation date2010-04-08 22:10:00 UTC
Update date2019-11-26 03:06:14 UTC
Primary IDFDB012126
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(3xi,6xi)-Cyclo(alanylvalyl)
Description(3xi,6xi)-Cyclo(alanylvalyl) belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof (3xi,6xi)-Cyclo(alanylvalyl) has been detected, but not quantified in, cocoa and cocoa products and cocoa beans (Theobroma cacao). This could make (3XI,6XI)-cyclo(alanylvalyl) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (3xi,6xi)-Cyclo(alanylvalyl).
CAS NumberNot Available
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility26 g/LALOGPS
logP-0.27ALOGPS
logP-0.19ChemAxon
logS-0.82ALOGPS
pKa (Strongest Acidic)11.14ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area58.2 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity43.59 m³·mol⁻¹ChemAxon
Polarizability17.69 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H14N2O2
IUPAC name3-methyl-6-(propan-2-yl)piperazine-2,5-dione
InChI IdentifierInChI=1S/C8H14N2O2/c1-4(2)6-8(12)9-5(3)7(11)10-6/h4-6H,1-3H3,(H,9,12)(H,10,11)
InChI KeyORLDMMKUTCCBSM-UHFFFAOYSA-N
Isomeric SMILESCC(C)C1NC(=O)C(C)NC1=O
Average Molecular Weight170.209
Monoisotopic Molecular Weight170.105527702
Classification
Description Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids and derivatives
Alternative Parents
Substituents
  • Alpha-amino acid or derivatives
  • Dioxopiperazine
  • 2,5-dioxopiperazine
  • 1,4-diazinane
  • Piperazine
  • Secondary carboxylic acid amide
  • Lactam
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS(3xi,6xi)-Cyclo(alanylvalyl), non-derivatized, GC-MS Spectrumsplash10-004l-9300000000-da049db4a8457186b053Spectrum
GC-MS(3xi,6xi)-Cyclo(alanylvalyl), non-derivatized, GC-MS Spectrumsplash10-004i-5900000000-6cf02bcf0dcb851e4d2dSpectrum
GC-MS(3xi,6xi)-Cyclo(alanylvalyl), non-derivatized, GC-MS Spectrumsplash10-03di-4900000000-10a20345a1a709d3b590Spectrum
GC-MS(3xi,6xi)-Cyclo(alanylvalyl), non-derivatized, GC-MS Spectrumsplash10-004l-9300000000-da049db4a8457186b053Spectrum
GC-MS(3xi,6xi)-Cyclo(alanylvalyl), non-derivatized, GC-MS Spectrumsplash10-004i-5900000000-6cf02bcf0dcb851e4d2dSpectrum
GC-MS(3xi,6xi)-Cyclo(alanylvalyl), non-derivatized, GC-MS Spectrumsplash10-03di-4900000000-10a20345a1a709d3b590Spectrum
Predicted GC-MS(3xi,6xi)-Cyclo(alanylvalyl), non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-056v-9400000000-7d042a4c4eadb33fc867Spectrum
Predicted GC-MS(3xi,6xi)-Cyclo(alanylvalyl), non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-4f772d392fe57f4abe0d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-3900000000-48cee96ef586ddf07bb92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fr-9000000000-8c8918114f8c428679bf2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-016r-1900000000-393879c902280889ab7b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9100000000-bbcd44ff904cee04bf452016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006x-9000000000-d265522fd6aafb87ebf12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-396a65119652ec6767fa2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014l-7900000000-2dd934e7cd9018bae4992021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-94abfda032d2b2827f252021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-6037389b466772473f692021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-8900000000-8206f2a3730e151b5e7b2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0abc-9000000000-61ea2bf89dabcc1347222021-09-23View Spectrum
NMRNot Available
ChemSpider ID123373
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID139895
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33926
CRC / DFC (Dictionary of Food Compounds) IDHBO49-Q:HDL50-J
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference