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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:42:55 UTC
Update Date2022-03-07 02:56:29 UTC
HMDB IDHMDB0040172
Secondary Accession Numbers
  • HMDB40172
Metabolite Identification
Common NameDidodecyl thiobispropanoate
DescriptionDidodecyl thiobispropanoate belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Didodecyl thiobispropanoate is a sweet and ethereal tasting compound. Based on a literature review very few articles have been published on Didodecyl thiobispropanoate.
Structure
Data?1563863500
Synonyms
ValueSource
Didodecyl thiobispropanoic acidGenerator
3,3'-Thiobispropionic acid, didodecyl esterHMDB
Carstab DLTDPHMDB
Neganox DLTPHMDB
Propanoic acid, 3,3'-thiobis-, 1,1'-didodecyl esterHMDB
Propanoic acid, 3,3'-thiobis-, didodecyl ester (9ci)HMDB
Propionic acid, 3,3'-thiodi-, didodecyl esterHMDB
Thiodipropionic acid didodecyl esterHMDB
Thiodipropionic acid dilauryl esterHMDB
Tyox bHMDB
PTDEMeSH, HMDB
Propanoic acid 3,3'-thiobis(didodecyl) esterMeSH, HMDB
Dodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]sulfanyl}propanoic acidGenerator
Dodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]sulphanyl}propanoateGenerator
Dodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]sulphanyl}propanoic acidGenerator
Chemical FormulaC30H58O4S
Average Molecular Weight514.844
Monoisotopic Molecular Weight514.405581034
IUPAC Namedodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]sulfanyl}propanoate
Traditional Namedodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]sulfanyl}propanoate
CAS Registry Number123-28-4
SMILES
CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC
InChI Identifier
InChI=1S/C30H58O4S/c1-3-5-7-9-11-13-15-17-19-21-25-33-29(31)23-27-35-28-24-30(32)34-26-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3
InChI KeyGHKOFFNLGXMVNJ-UHFFFAOYSA-N
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
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
Process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point43 - 44 °CNot Available
Boiling Point580.77 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility4.9e-08 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP11.916 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.0e-05 g/LALOGPS
logP9.56ALOGPS
logP10.5ChemAxon
logS-7.7ALOGPS
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count30ChemAxon
Refractivity151.46 m³·mol⁻¹ChemAxon
Polarizability68.14 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
DarkChem[M+H]+225.33931661259
DarkChem[M-H]-218.1231661259
DeepCCS[M+H]+224.93330932474
DeepCCS[M-H]-222.38230932474
DeepCCS[M-2H]-255.95930932474
DeepCCS[M+Na]+231.31230932474
AllCCS[M+H]+242.032859911
AllCCS[M+H-H2O]+241.132859911
AllCCS[M+NH4]+242.732859911
AllCCS[M+Na]+242.932859911
AllCCS[M-H]-219.132859911
AllCCS[M+Na-2H]-222.632859911
AllCCS[M+HCOO]-226.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Didodecyl thiobispropanoateCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC3878.5Standard polar33892256
Didodecyl thiobispropanoateCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC3704.1Standard non polar33892256
Didodecyl thiobispropanoateCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC3711.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Didodecyl thiobispropanoate EI-B (Non-derivatized)splash10-0a4l-9300000000-6e61cc9b097ca5c2eec02017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Didodecyl thiobispropanoate EI-B (Non-derivatized)splash10-0a4l-9300000000-d1a5053622e30ea63f582017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Didodecyl thiobispropanoate EI-B (Non-derivatized)splash10-0a4l-9300000000-6e61cc9b097ca5c2eec02018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Didodecyl thiobispropanoate EI-B (Non-derivatized)splash10-0a4l-9300000000-d1a5053622e30ea63f582018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Didodecyl thiobispropanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00p0-5935100000-cedffaec44786c7ea0952017-09-01Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Didodecyl thiobispropanoate 10V, Positive-QTOFsplash10-014i-0592070000-755bad3819846e4a3fa92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Didodecyl thiobispropanoate 20V, Positive-QTOFsplash10-014i-3950000000-a539ae0e12a489570b9a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Didodecyl thiobispropanoate 40V, Positive-QTOFsplash10-014i-5900200000-c8b81a3d3afdbe8bdb5b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Didodecyl thiobispropanoate 10V, Negative-QTOFsplash10-03k9-1496080000-9247f0310e6f61bc9f2d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Didodecyl thiobispropanoate 20V, Negative-QTOFsplash10-00dr-4794010000-bd20d128ba005a42c4742016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Didodecyl thiobispropanoate 40V, Negative-QTOFsplash10-059i-5940000000-6860bef89a54ef8dfc1f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Didodecyl thiobispropanoate 10V, Negative-QTOFsplash10-03di-0020090000-002f75a741776ed3edf32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Didodecyl thiobispropanoate 20V, Negative-QTOFsplash10-0229-2592040000-b22281924fdded5cb3ef2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Didodecyl thiobispropanoate 40V, Negative-QTOFsplash10-00gi-0943000000-56db396d22298c7f154b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Didodecyl thiobispropanoate 10V, Positive-QTOFsplash10-014i-3113090000-cc17074eaeddbe829a392021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Didodecyl thiobispropanoate 20V, Positive-QTOFsplash10-05mt-9335430000-416f4f7d98ea9557a30a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Didodecyl thiobispropanoate 40V, Positive-QTOFsplash10-0a4l-9200000000-ff0e52978f5042fee52e2021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • 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 IDFDB019883
KNApSAcK IDNot Available
Chemspider ID28990
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound31250
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1236571
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.. .