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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-01 02:30:33 UTC
Update Date2021-09-26 22:48:59 UTC
HMDB IDHMDB0242520
Secondary Accession NumbersNone
Metabolite Identification
Common Name(2R,5R)-Hept-6-yne-2,5-diamine
Description(2R,5R)-Hept-6-yne-2,5-diamine, also known as methyl-acetylenicputrescine, belongs to the class of organic compounds known as acetylides. Acetylides are compounds arising by replacement of one or both hydrogen atoms of acetylene (ethyne) by a metal or other cationic group. E.g. NaC#CH monosodium acetylide. By extension, analogous compounds derived from terminal acetylenes, RC#CH. The class is limited here to derivatives of acetylene where the hydrogen atom is replaced with an element with similar or lower electronegativity that carbon. Based on a literature review a significant number of articles have been published on (2R,5R)-Hept-6-yne-2,5-diamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2r,5r)-hept-6-yne-2,5-diamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2R,5R)-Hept-6-yne-2,5-diamine 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
6-Heptyne-2,5-diamine, R-(r*,r*)-isomerHMDB
8-Methyl-8-acetylenic putrescineHMDB
delta-Methyl-alpha acetylene putrescineHMDB
Methyl-acetylenicputrescineHMDB
Methylacetylenic putrescineHMDB
Chemical FormulaC7H14N2
Average Molecular Weight126.203
Monoisotopic Molecular Weight126.115698459
IUPAC Namehept-6-yne-2,5-diamine
Traditional Namehept-6-yne-2,5-diamine
CAS Registry NumberNot Available
SMILES
CC(N)CCC(N)C#C
InChI Identifier
InChI=1S/C7H14N2/c1-3-7(9)5-4-6(2)8/h1,6-7H,4-5,8-9H2,2H3
InChI KeyQIADQCOYEFCREQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acetylides. Acetylides are compounds arising by replacement of one or both hydrogen atoms of acetylene (ethyne) by a metal or other cationic group. E.G. NaC#CH monosodium acetylide. By extension, analogous compounds derived from terminal acetylenes, RC#CH. The class is limited here to derivatives of acetylene where the hydrogen atom is replaced with an element with similar or lower electronegativity that carbon.
KingdomOrganic compounds
Super ClassAcetylides
ClassNot Available
Sub ClassNot Available
Direct ParentAcetylides
Alternative Parents
Substituents
  • Acetylide
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Primary aliphatic amine
  • Amine
  • 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 ID108967
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound122175
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 ]