Showing metabocard for Serylisoleucine (BMDB0064058)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-03 19:38:19 UTC
Update Date2020-04-22 15:56:50 UTC
BMDB IDBMDB0064058
Secondary Accession Numbers
  • BMDB64058
Metabolite Identification
Common NameSerylisoleucine
DescriptionSerylisoleucine, also known as SI or L-ser-L-ile, 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. Based on a literature review very few articles have been published on Serylisoleucine.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
L-Ser-L-ileChEBI
Seryl-isoleucineChEBI
SIChEBI
L-Seryl-L-isoleucineHMDB
N-L-Seryl-L-isoleucineHMDB
N-SerylisoleucineHMDB
S-I dipeptideHMDB
SI dipeptideHMDB
Ser-ileHMDB
Serine isoleucine dipeptideHMDB
Serine-isoleucine dipeptideHMDB
Serinyl-isoleucineHMDB
SerinylisoleucineHMDB
SerylisoleucineChEBI
Chemical FormulaC9H18N2O4
Average Molecular Weight218.253
Monoisotopic Molecular Weight218.126657068
IUPAC Name(2S,3S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-methylpentanoic acid
Traditional Name(2S,3S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-methylpentanoic acid
CAS Registry NumberNot Available
SMILES
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CO)C(O)=O
InChI Identifier
InChI=1S/C9H18N2O4/c1-3-5(2)7(9(14)15)11-8(13)6(10)4-12/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/t5-,6-,7-/m0/s1
InChI KeyBXLYSRPHVMCOPS-ACZMJKKPSA-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
  • Isoleucine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-l-alpha-amino acid
  • Alpha-amino acid amide
  • Serine or derivatives
  • Alpha-amino acid or derivatives
  • Methyl-branched fatty acid
  • Hydroxy fatty acid
  • Branched fatty acid
  • Fatty acyl
  • Fatty acid
  • Amino acid
  • Carboxamide group
  • Amino acid or derivatives
  • Secondary carboxylic acid amide
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Alcohol
  • Organonitrogen compound
  • Organooxygen compound
  • Primary aliphatic amine
  • Primary alcohol
  • Primary amine
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • 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-2.4ALOGPS
logP-3.1ChemAxon
logS-0.51ALOGPS
pKa (Strongest Acidic)3.77ChemAxon
pKa (Strongest Basic)7.85ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area112.65 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity52.94 m³·mol⁻¹ChemAxon
Polarizability22.41 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0029042
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB112050
KNApSAcK IDNot Available
Chemspider ID57527499
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71429009
PDB IDNot Available
ChEBI ID90326
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available