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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:57:35 UTC
Update Date2023-02-21 17:26:40 UTC
HMDB IDHMDB0038625
Secondary Accession Numbers
  • HMDB38625
Metabolite Identification
Common 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.
Structure
Data?1677000400
Synonyms
ValueSource
1-(3-Hydroxypropyl)azetidine-2-carboxylateHMDB
Chemical FormulaC7H13NO3
Average Molecular Weight159.183
Monoisotopic Molecular Weight159.089543287
IUPAC Name1-(3-hydroxypropyl)azetidine-2-carboxylic acid
Traditional Name1-(3-hydroxypropyl)azetidine-2-carboxylic acid
CAS Registry Number91106-30-8
SMILES
OCCCN1CCC1C(O)=O
InChI Identifier
InChI=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
Chemical Taxonomy
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
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point124 - 126 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility25100 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+133.74431661259
DarkChem[M-H]-130.39431661259
DeepCCS[M+H]+129.11330932474
DeepCCS[M-H]-126.04930932474
DeepCCS[M-2H]-162.630932474
DeepCCS[M+Na]+137.67530932474
AllCCS[M+H]+135.232859911
AllCCS[M+H-H2O]+131.032859911
AllCCS[M+NH4]+139.032859911
AllCCS[M+Na]+140.132859911
AllCCS[M-H]-134.132859911
AllCCS[M+Na-2H]-135.632859911
AllCCS[M+HCOO]-137.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
MedicanineOCCCN1CCC1C(O)=O2455.8Standard polar33892256
MedicanineOCCCN1CCC1C(O)=O1486.2Standard non polar33892256
MedicanineOCCCN1CCC1C(O)=O1525.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Medicanine,1TMS,isomer #1C[Si](C)(C)OCCCN1CCC1C(=O)O1539.8Semi standard non polar33892256
Medicanine,1TMS,isomer #2C[Si](C)(C)OC(=O)C1CCN1CCCO1480.1Semi standard non polar33892256
Medicanine,2TMS,isomer #1C[Si](C)(C)OCCCN1CCC1C(=O)O[Si](C)(C)C1536.8Semi standard non polar33892256
Medicanine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCCN1CCC1C(=O)O1775.3Semi standard non polar33892256
Medicanine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1CCN1CCCO1710.2Semi standard non polar33892256
Medicanine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCCN1CCC1C(=O)O[Si](C)(C)C(C)(C)C2000.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Medicanine GC-MS (Non-derivatized) - 70eV, Positivesplash10-01tc-9100000000-27fbf44a846d01ea32dc2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Medicanine GC-MS (2 TMS) - 70eV, Positivesplash10-000i-9510000000-302f10e68c9cad6dc52c2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Medicanine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicanine 10V, Positive-QTOFsplash10-03dl-1900000000-dcf617aed5c528a914652016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicanine 20V, Positive-QTOFsplash10-03dl-6900000000-204a439ebe55279de86c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicanine 40V, Positive-QTOFsplash10-0k97-9100000000-0dee2a7e9e3c65de3fa92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicanine 10V, Negative-QTOFsplash10-0bt9-3900000000-61e5f20be0a7c9d2c5162016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicanine 20V, Negative-QTOFsplash10-08os-9600000000-d566d61d66a4eee9ba602016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicanine 40V, Negative-QTOFsplash10-0zfu-9000000000-329dec12674375605ebf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicanine 10V, Positive-QTOFsplash10-03di-5900000000-52ad0e4ed1a04e00d9f12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicanine 20V, Positive-QTOFsplash10-01ba-9200000000-a4514dc2cadaea6952d22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicanine 40V, Positive-QTOFsplash10-00kf-9000000000-87842ffc63a9fa2444d52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicanine 10V, Negative-QTOFsplash10-0a4i-0900000000-c59dadd9658faaaa0ac52021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicanine 20V, Negative-QTOFsplash10-0a4i-5900000000-c1a686d9ff6ec9da33b42021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicanine 40V, Negative-QTOFsplash10-0006-9100000000-d5e889c63e3dc04409e62021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB018019
KNApSAcK IDC00053465
Chemspider ID35014619
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101409750
PDB IDNot Available
ChEBI ID173686
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1869951
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .