Showing metabocard for Biotin sulfone (BMDB0004818)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:10:42 UTC
Update Date2020-04-22 15:14:11 UTC
BMDB IDBMDB0004818
Secondary Accession Numbers
  • BMDB04818
Metabolite Identification
Common NameBiotin sulfone
DescriptionBiotin sulfone belongs to the class of organic compounds known as biotin and derivatives. These are organic compounds containing a ureido (tetrahydroimidizalone) ring fused with a tetrahydrothiophene ring. Based on a literature review a significant number of articles have been published on Biotin sulfone.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
5,5-Dioxide biotinChEBI
[3AS-(3aa,4b,6aa)]-5,5-dioxide-hexahydro-2-oxo-1H-thieno[3,4-D]imidazole-4-pentanoic acidChEBI
[3AS-(3aa,4b,6aa)]-5,5-dioxide-hexahydro-2-oxo-1H-thieno[3,4-D]imidazole-4-pentanoateGenerator
Biotin sulphoneGenerator
5-((3AS,4S,6ar)-5,5-dioxido-2-oxohexahydro-1H-thieno(3,4-D)imidazol-4-yl)pentanoic acidMeSH
[3AS-(3aa,4b,6aa)]- 5,5-dioxide-hexahydro-2-oxo-1H-thieno[3,4-D]imidazole-4-pentanoateHMDB
[3AS-(3aa,4b,6aa)]- 5,5-dioxide-hexahydro-2-oxo-1H-thieno[3,4-D]imidazole-4-pentanoic acidHMDB
Chemical FormulaC10H16N2O5S
Average Molecular Weight276.309
Monoisotopic Molecular Weight276.077992322
IUPAC Name5-[(3aS,4S,6aR)-2,5,5-trioxo-hexahydro-1H-5λ⁶-thieno[3,4-d]imidazolidin-4-yl]pentanoic acid
Traditional Name5-[(3aS,4S,6aR)-2,5,5-trioxo-hexahydro-5λ⁶-thieno[3,4-d]imidazolidin-4-yl]pentanoic acid
CAS Registry Number40720-05-6
SMILES
[H][C@]12CS(=O)(=O)[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2
InChI Identifier
InChI=1S/C10H16N2O5S/c13-8(14)4-2-1-3-7-9-6(5-18(7,16)17)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
InChI KeyQPFQYMONYBAUCY-ZKWXMUAHSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as biotin and derivatives. These are organic compounds containing a ureido (tetrahydroimidizalone) ring fused with a tetrahydrothiophene ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBiotin and derivatives
Sub ClassNot Available
Direct ParentBiotin and derivatives
Alternative Parents
Substituents
  • Biotin
  • Imidazolyl carboxylic acid derivative
  • Medium-chain fatty acid
  • Heterocyclic fatty acid
  • Fatty acid
  • Fatty acyl
  • 2-imidazoline
  • Sulfone
  • Thiolane
  • Isourea
  • Azacycle
  • Organic 1,3-dipolar compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Propargyl-type 1,3-dipolar organic compound
  • Monocarboxylic acid or derivatives
  • Carboximidamide
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxide
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.1ALOGPS
logP-1.2ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)3.86ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area112.57 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity60.44 m³·mol⁻¹ChemAxon
Polarizability26.24 ųChemAxon
Number of Rings2ChemAxon
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 IDHMDB0004818
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023428
KNApSAcK IDNot Available
Chemspider ID13628421
KEGG Compound IDC20387
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID7084
PubChem Compound21252323
PDB IDNot Available
ChEBI ID89480
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available