Showing metabocard for Serylthreonine (BMDB0064064)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-03 19:38:40 UTC
Update Date2020-04-22 15:56:52 UTC
BMDB IDBMDB0064064
Secondary Accession Numbers
  • BMDB64064
Metabolite Identification
Common NameSerylthreonine
DescriptionSerylthreonine, also known as S-T or H-ser-THR-OH, belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Based on a literature review a small amount of articles have been published on Serylthreonine.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(2S,3R)-2-{[(2S)-2-amino-3-hydroxypropanoyl]amino}-3-hydroxybutanoic acidChEBI
H-Ser-THR-OHChEBI
L-Ser-L-THRChEBI
S-TChEBI
S-T DipeptideChEBI
Serine threonine dipeptideChEBI
SerinylthreonineChEBI
STChEBI
ST DipeptideChEBI
(2S,3R)-2-{[(2S)-2-amino-3-hydroxypropanoyl]amino}-3-hydroxybutanoateGenerator
(2S,3R)-2-{[(2S)-2-amino-1,3-dihydroxypropylidene]amino}-3-hydroxybutanoateHMDB
L-Seryl-L-threonineHMDB
N-L-Seryl-L-threonineHMDB
N-SerylthreonineHMDB
Ser-THRHMDB
Serine-threonine dipeptideHMDB
Serinyl-threonineHMDB
Seryl-threonineHMDB
Chemical FormulaC7H14N2O5
Average Molecular Weight206.198
Monoisotopic Molecular Weight206.090271559
IUPAC Name(2S,3R)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-hydroxybutanoic acid
Traditional Name(2S,3R)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-hydroxybutanoic acid
CAS Registry NumberNot Available
SMILES
C[C@@H](O)[C@H](NC(=O)[C@@H](N)CO)C(O)=O
InChI Identifier
InChI=1S/C7H14N2O5/c1-3(11)5(7(13)14)9-6(12)4(8)2-10/h3-5,10-11H,2,8H2,1H3,(H,9,12)(H,13,14)/t3-,4+,5+/m1/s1
InChI KeyLDEBVRIURYMKQS-WISUUJSJSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentPeptides
Alternative Parents
Substituents
  • Alpha peptide
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid or derivatives
  • Beta-hydroxy acid
  • Short-chain hydroxy acid
  • Hydroxy acid
  • Fatty acid
  • Amino acid or derivatives
  • Amino acid
  • Secondary alcohol
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Hydrocarbon derivative
  • Amine
  • Primary aliphatic amine
  • Organic oxide
  • Organic nitrogen compound
  • Alcohol
  • Carbonyl group
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organopnictogen compound
  • Primary alcohol
  • Primary amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-3.1ALOGPS
logP-5.1ChemAxon
logS-0.42ALOGPS
pKa (Strongest Acidic)3.4ChemAxon
pKa (Strongest Basic)7.85ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area132.88 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity45.3 m³·mol⁻¹ChemAxon
Polarizability19.22 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01p9-4910000000-e69af7ff33354bb7d82cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03kl-9800000000-e1fd5cf7093a4e72c180View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ox-9300000000-51111c29e9d58d7d48a2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bt9-0920000000-3f9ef079ddbe789a766aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08gu-2900000000-c54eb99789353fbedc61View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0r6u-9200000000-e2b1f0e48dac8d023ec2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-08g0-9740000000-670fd3156314e08e22d8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9200000000-49983fbcc89daa8e931bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03du-9000000000-44f4c639be9a8b44d134View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4r-3690000000-00795b673898f5d2d18bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f6x-9400000000-327571e3c170aa2d266eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-2ac4fc70fc0820e6d38bView in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0029049
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB112056
KNApSAcK IDNot Available
Chemspider ID76963298
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound54027404
PDB IDNot Available
ChEBI ID141393
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available