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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:14:54 UTC
Update Date2021-09-26 22:51:31 UTC
HMDB IDHMDB0244052
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,10-Bis(carboxymethylthio)decane
Description1,10-Bis(carboxymethylthio)decane, also known as 3-thiadicarboxylic acid or BCMTD, 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 a significant number of articles have been published on 1,10-Bis(carboxymethylthio)decane. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,10-bis(carboxymethylthio)decane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,10-Bis(carboxymethylthio)decane is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
Synonyms
ValueSource
1,10-Bis(carboxymethylthiodecane)HMDB
3-Thiadicarboxylic acidHMDB
BCMTDHMDB
Chemical FormulaC14H26O4S2
Average Molecular Weight322.48
Monoisotopic Molecular Weight322.127251665
IUPAC Name2-({10-[(carboxymethyl)sulfanyl]decyl}sulfanyl)acetic acid
Traditional Name({10-[(carboxymethyl)sulfanyl]decyl}sulfanyl)acetic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CSCCCCCCCCCCSCC(O)=O
InChI Identifier
InChI=1S/C14H26O4S2/c15-13(16)11-19-9-7-5-3-1-2-4-6-8-10-20-12-14(17)18/h1-12H2,(H,15,16)(H,17,18)
InChI KeyYGPHOWJPGUHNSY-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
  • Fatty acid
  • Dicarboxylic acid or derivatives
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Carboxylic acid
  • 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 effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID142071
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound161757
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]