Showing Compound Card for Serylglycine (CDB005043)

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Record Information
Version1.0
Created at2020-04-17 19:03:34 UTC
Updated at2020-11-18 16:39:14 UTC
CannabisDB IDCDB005043
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameSerylglycine
DescriptionSerylglycine, also known as L-ser-gly or SG, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Serylglycine is a very strong basic compound (based on its pKa). It is an incomplete breakdown product of protein digestion or protein catabolism. Serylglycine is expected to be in Cannabis as all living plants are known to produce and metabolize it.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
L-Ser-glyChEBI
Serinyl-glycineChEBI
SGChEBI
L-SerylglycineHMDB
N-L-SerylglycineHMDB
N-SerylglycineHMDB
NSC 88482HMDB
S-g DipeptideHMDB
SG DipeptideHMDB
Ser-glyHMDB
Serine glycine dipeptideHMDB
Serine-glycine dipeptideHMDB
SerinylglycineHMDB
Seryl-glycineHMDB
Chemical FormulaC5H10N2O4
Average Molecular Weight162.15
Monoisotopic Molecular Weight162.0641
IUPAC Name2-[(2S)-2-amino-3-hydroxypropanamido]acetic acid
Traditional Name[(2S)-2-amino-3-hydroxypropanamido]acetic acid
CAS Registry Number687-63-8
SMILES
N[C@@H](CO)C(=O)NCC(O)=O
InChI Identifier
InChI=1S/C5H10N2O4/c6-3(2-8)5(11)7-1-4(9)10/h3,8H,1-2,6H2,(H,7,11)(H,9,10)/t3-/m0/s1
InChI KeyWOUIMBGNEUWXQG-VKHMYHEASA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentDipeptides
Alternative Parents
Substituents
  • Alpha-dipeptide
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Serine or derivatives
  • Alpha-amino acid or derivatives
  • Amino acid or derivatives
  • Carboxamide group
  • Amino acid
  • Carboxylic acid salt
  • Secondary carboxylic acid amide
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Primary alcohol
  • Primary amine
  • Organic zwitterion
  • Primary aliphatic amine
  • Organic salt
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Source:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logP-5.0Extrapolated
Predicted Properties
PropertyValueSource
logP-3.3ALOGPS
logP-5ChemAxon
logS-0.34ALOGPS
pKa (Strongest Acidic)3.44ChemAxon
pKa (Strongest Basic)7.85ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area112.65 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity34.84 m³·mol⁻¹ChemAxon
Polarizability14.87 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSSerylglycine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSSerylglycine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Orbitrap 1V, negativesplash10-03di-0900000000-d5c3075acfc0b52d5da62020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 1V, negativesplash10-03di-0900000000-b97e39f289be342b9d132020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 1V, negativesplash10-03di-0900000000-66a523c33b89e78463472020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 2V, negativesplash10-03di-0900000000-7cfcdc802cc66d5470de2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 2V, negativesplash10-03di-0900000000-2b4970df82fe177b180d2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 2V, negativesplash10-03e9-0900000000-f9bac143710659247ae52020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 3V, negativesplash10-001i-1900000000-6faf852a50d9e081588c2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 4V, negativesplash10-001i-3900000000-052cc8f0d9780aa961742020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 5V, negativesplash10-0089-8900000000-a4b3da001ffec2b656f62020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 6V, negativesplash10-00ei-9300000000-e7f9f09a593b727b75222020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 8V, negativesplash10-00di-9000000000-585fad608f906ac5a6252020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 11V, negativesplash10-001i-0900000000-5475862e3b1a775322d72020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 10V, positivesplash10-03di-9300000000-cb456eebe522c0d725d22020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 15V, positivesplash10-03di-9100000000-65fbf7f9295c3e3812462020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 20V, positivesplash10-03di-9000000000-8e4eee29a51d292ddc762020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 30V, positivesplash10-03di-9000000000-0201872bc593d9ebd3ec2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 40V, positivesplash10-03dl-9000000000-72d3e817ec31418e68072020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 0V, positivesplash10-03di-0900000000-d93f5c8fe2895cd71ffc2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 0V, positivesplash10-03di-0900000000-d8cd3e231dd56ad29e4a2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 1V, positivesplash10-03di-2900000000-8989ab853921cae471832020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 1V, positivesplash10-03di-5900000000-654fa041f76b798cb9ed2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 2V, positivesplash10-03di-9700000000-4fa0c7440dd1a9ad90be2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 2V, positivesplash10-03di-9300000000-cd4ffe000d61b6c9c9792020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 3V, positivesplash10-03di-9100000000-867843871d5958111a292020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 4V, positivesplash10-03di-9000000000-fbbb271759d7562010cb2020-07-22View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0029039
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB112047
KNApSAcK IDNot Available
Chemspider ID5373223
KEGG Compound IDNot Available
BioCyc IDCPD-12607
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7009643
PDB IDNot Available
ChEBI ID74814
References
General ReferencesNot Available