Back to Compounds

Showing Compound Medicanine (FDB018019)

Record Information
Version1.0
Creation date2010-04-08 22:13:27 UTC
Update date2019-11-26 03:15:34 UTC
Primary IDFDB018019
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMedicanine
DescriptionMedicanine belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Medicanine has been detected, but not quantified in, pulses. This could make medicanine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Medicanine.
CAS Number91106-30-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility657 g/LALOGPS
logP-1.9ALOGPS
logP-3.6ChemAxon
logS0.62ALOGPS
pKa (Strongest Acidic)1.57ChemAxon
pKa (Strongest Basic)9.35ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area60.77 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity39.87 m³·mol⁻¹ChemAxon
Polarizability16.68 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H13NO3
IUPAC name1-(3-hydroxypropyl)azetidine-2-carboxylic acid
InChI IdentifierInChI=1S/C7H13NO3/c9-5-1-3-8-4-2-6(8)7(10)11/h6,9H,1-5H2,(H,10,11)
InChI KeyROVDTLLPFWAZJC-UHFFFAOYSA-N
Isomeric SMILESOCCCN1CCC1C(O)=O
Average Molecular Weight159.183
Monoisotopic Molecular Weight159.089543287
Classification
Description Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Azetidinecarboxylic acid
  • 1,3-aminoalcohol
  • Amino acid
  • Azetidine
  • Tertiary aliphatic amine
  • Tertiary amine
  • Alkanolamine
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Primary alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Alcohol
  • 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
Predicted GC-MSMedicanine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01tc-9100000000-27fbf44a846d01ea32dcSpectrum
Predicted GC-MSMedicanine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000i-9510000000-302f10e68c9cad6dc52cSpectrum
Predicted GC-MSMedicanine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dl-1900000000-dcf617aed5c528a914652016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dl-6900000000-204a439ebe55279de86c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k97-9100000000-0dee2a7e9e3c65de3fa92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bt9-3900000000-61e5f20be0a7c9d2c5162016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08os-9600000000-d566d61d66a4eee9ba602016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zfu-9000000000-329dec12674375605ebf2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-5900000000-52ad0e4ed1a04e00d9f12021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ba-9200000000-a4514dc2cadaea6952d22021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9000000000-87842ffc63a9fa2444d52021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-c59dadd9658faaaa0ac52021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-5900000000-c1a686d9ff6ec9da33b42021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-d5e889c63e3dc04409e62021-09-25View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38625
CRC / DFC (Dictionary of Food Compounds) IDBHF34-R:LDM90-S
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
No data available in table
Showing 0 to 0 of 0 entries
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