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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:23 UTC
Update Date2022-03-07 02:53:03 UTC
HMDB IDHMDB0031615
Secondary Accession Numbers
  • HMDB31615
Metabolite Identification
Common NameDioctyltin isooctylthioglycolate
DescriptionDioctyltin isooctylthioglycolate, also known as advastab 17 mok, belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Based on a literature review very few articles have been published on Dioctyltin isooctylthioglycolate.
Structure
Data?1563862147
Synonyms
ValueSource
Dioctyltin isooctylthioglycolic acidGenerator
2-Ethylhexyl 10-ethyl-4,4-dioctyl-7-oxo-8-oxa-3,5-dithia-4-stannatetradecanoate, 14ciHMDB
Advastab 17 mokHMDB
Advastab 17molHMDB
Bis(2-ethylhexyl thioglycolato)dioctyltinHMDB
Bis(2-ethylhexyl) ((dioctylstannylene)dithio)diacetateHMDB
Di-(N-octyl)tin S,s'-bis(isooctylmercaptoacetate)HMDB
Di-N-octyltin bis(2-ethylhexyl mercaptoacetate)HMDB
Di-N-octyltin-2-ethylhexyl-dimercaptoethanoateHMDB
Di-N-octyltin-dithioglycolic acid 2-ethylhexyl esterHMDB
Dioctyltin bis(2-ethylhexyl thioglycolate)HMDB
Dioctyltin bis(2-ethylhexylmercaptoacetate)HMDB
Dioctyltin bis(isooctylmercaptoacetate)HMDB
Dioctyltin S,s'-bis(2-ethylhexylthioglycolate)HMDB
Dioctyltinbis(2-ethylhexyl mercaptoacetate)HMDB
Tin, bis(mercaptoacetate)dioctyl-, bis(2-ethylhexyl) esterHMDB
Tin, dioctyl-, bis(2-ethylhexylthioglycolate)HMDB
Irgastab 17 mokHMDB
Di-N-octyltin-2-ethyl-N-hexyldithioglycollateHMDB
Chemical FormulaC36H72O4S2Sn
Average Molecular Weight751.79
Monoisotopic Molecular Weight752.389398743
IUPAC Name2-ethylhexyl 2-{[({2-[(2-ethylhexyl)oxy]-2-oxoethyl}sulfanyl)dioctylstannyl]sulfanyl}acetate
Traditional Nameadvastab 17 mok
CAS Registry Number15571-58-1
SMILES
CCCCCCCC[Sn](CCCCCCCC)(SCC(=O)OCC(CC)CCCC)SCC(=O)OCC(CC)CCCC
InChI Identifier
InChI=1S/2C10H20O2S.2C8H17.Sn/c2*1-3-5-6-9(4-2)7-12-10(11)8-13;2*1-3-5-7-8-6-4-2;/h2*9,13H,3-8H2,1-2H3;2*1,3-8H2,2H3;/q;;;;+2/p-2
InChI KeyVXGIVDFKZKMKQO-UHFFFAOYSA-L
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassDicarboxylic acids and derivatives
Direct ParentDicarboxylic acids and derivatives
Alternative Parents
Substituents
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Dialkyltin salt
  • Sulfenyl compound
  • Organic metal salt
  • Dialkyltin
  • Carbonyl group
  • Organic salt
  • Organosulfur compound
  • Organooxygen compound
  • Organometallic compound
  • Organic post-transition metal moeity
  • Organic oxide
  • Organic tin salt
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility1.2e-12 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.1e-05 g/LALOGPS
logP9.95ALOGPS
logP14.68ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count34ChemAxon
Refractivity189.26 m³·mol⁻¹ChemAxon
Polarizability83.27 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+314.932859911
AllCCS[M+H-H2O]+315.232859911
AllCCS[M+NH4]+314.632859911
AllCCS[M+Na]+314.532859911
AllCCS[M-H]-90.932859911
AllCCS[M+Na-2H]-94.632859911
AllCCS[M+HCOO]-98.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Dioctyltin isooctylthioglycolateCCCCCCCC[Sn](CCCCCCCC)(SCC(=O)OCC(CC)CCCC)SCC(=O)OCC(CC)CCCC4219.3Standard polar33892256
Dioctyltin isooctylthioglycolateCCCCCCCC[Sn](CCCCCCCC)(SCC(=O)OCC(CC)CCCC)SCC(=O)OCC(CC)CCCC4316.5Standard non polar33892256
Dioctyltin isooctylthioglycolateCCCCCCCC[Sn](CCCCCCCC)(SCC(=O)OCC(CC)CCCC)SCC(=O)OCC(CC)CCCC4343.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dioctyltin isooctylthioglycolate GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-5910022000-b0ee892ca2b6c7a69e682017-11-06Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dioctyltin isooctylthioglycolate 10V, Positive-QTOFsplash10-0a4i-0000000900-129f983a7145772510462016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dioctyltin isooctylthioglycolate 20V, Positive-QTOFsplash10-0a4i-0000000900-129f983a7145772510462016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dioctyltin isooctylthioglycolate 40V, Positive-QTOFsplash10-0a4i-0000000900-129f983a7145772510462016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dioctyltin isooctylthioglycolate 10V, Negative-QTOFsplash10-0a4i-0000000900-ec3fa416b91ab37c466a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dioctyltin isooctylthioglycolate 20V, Negative-QTOFsplash10-0a4i-0000000900-ec3fa416b91ab37c466a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dioctyltin isooctylthioglycolate 40V, Negative-QTOFsplash10-0a4i-0000000900-ec3fa416b91ab37c466a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dioctyltin isooctylthioglycolate 10V, Positive-QTOFsplash10-0udj-0000041900-450b073a47d567b2d3912021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dioctyltin isooctylthioglycolate 20V, Positive-QTOFsplash10-052b-9300041000-5478f8695a0220a807fc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dioctyltin isooctylthioglycolate 40V, Positive-QTOFsplash10-0900-9700000000-c5f6d88b8a853fe6b7402021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dioctyltin isooctylthioglycolate 10V, Negative-QTOFsplash10-0udi-0000040900-63382b63f1b58bf0cff72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dioctyltin isooctylthioglycolate 20V, Negative-QTOFsplash10-0002-0208290100-6afde1847263bcb57dda2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dioctyltin isooctylthioglycolate 40V, Negative-QTOFsplash10-000i-2400629100-b7a74cd75ce793596e252021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB008252
KNApSAcK IDNot Available
Chemspider ID7850483
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15978303
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1312501
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .