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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2019-10-11 15:41:02 UTC
Update Date2019-10-16 15:41:01 UTC
HMDB IDHMDB0240534
Secondary Accession NumbersNone
Metabolite Identification
Common NameIberin-cysteine-glycine
DescriptionIberin-cysteine-glycine is a very strong basic compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
2-[(2-Amino-1-hydroxy-3-{[(3-methanesulfinylpropyl)thio(carbonoimidyl)]sulfanyl}propylidene)amino]acetateGenerator
2-[(2-Amino-1-hydroxy-3-{[(3-methanesulphinylpropyl)thio(carbonoimidyl)]sulphanyl}propylidene)amino]acetateGenerator
2-[(2-Amino-1-hydroxy-3-{[(3-methanesulphinylpropyl)thio(carbonoimidyl)]sulphanyl}propylidene)amino]acetic acidGenerator
Chemical FormulaC10H19N3O4S3
Average Molecular Weight341.46
Monoisotopic Molecular Weight341.053769626
IUPAC Name2-[(2-amino-1-hydroxy-3-{[(3-methanesulfinylpropyl)thio(carbonoimidyl)]sulfanyl}propylidene)amino]acetic acid
Traditional Name[(2-amino-1-hydroxy-3-{[(3-methanesulfinylpropyl)thio(carbonoimidyl)]sulfanyl}propylidene)amino]acetic acid
CAS Registry NumberNot Available
SMILES
CS(=O)CCCN=C(S)SCC(N)C(O)=NCC(O)=O
InChI Identifier
InChI=1S/C10H19N3O4S3/c1-20(17)4-2-3-12-10(18)19-6-7(11)9(16)13-5-8(14)15/h7H,2-6,11H2,1H3,(H,12,18)(H,13,16)(H,14,15)
InChI KeyDPNSNZWERSTHLI-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Not 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-1.3ALOGPS
logP-4.3ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)2.81ChemAxon
pKa (Strongest Basic)8.96ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area125.34 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity84.83 m³·mol⁻¹ChemAxon
Polarizability34.59 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Not Available
Biological Properties
Cellular LocationsNot Available
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 IDFDB093727
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound86253910
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available