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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:26:41 UTC
Update Date2021-09-26 23:02:59 UTC
HMDB IDHMDB0251139
Secondary Accession NumbersNone
Metabolite Identification
Common NameDiamsar chelate
DescriptionDiamsar chelate, also known as NH2-sar-cage or diamsar, belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen. Based on a literature review very few articles have been published on Diamsar chelate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Diamsar chelate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Diamsar chelate 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
Diamsar chelic acidGenerator
1,8-Diamino-3,6,10,13,16,19-hexaazabicyclo(6,6,6)eicosaneHMDB
NH2-Sar-cageHMDB
Diamine-sarcophagineHMDB
DiamsarHMDB
Chemical FormulaC14H34N8
Average Molecular Weight314.482
Monoisotopic Molecular Weight314.290643127
IUPAC Name3,6,10,13,16,19-hexaazabicyclo[6.6.6]icosane-1,8-diamine
Traditional Name3,6,10,13,16,19-hexaazabicyclo[6.6.6]icosane-1,8-diamine
CAS Registry NumberNot Available
SMILES
NC12CNCCNCC(N)(CNCCNC1)CNCCNC2
InChI Identifier
InChI=1S/C14H34N8/c15-13-7-17-1-2-18-8-14(16,11-21-5-3-19-9-13)12-22-6-4-20-10-13/h17-22H,1-12,15-16H2
InChI KeyUQQQAKFVWNQYTP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentDialkylamines
Alternative Parents
Substituents
  • Azacycle
  • Organoheterocyclic compound
  • Secondary aliphatic amine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Primary aliphatic amine
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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 ID129037
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound146286
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 ]