Showing metabocard for N1,N12-Diacetylspermine (BMDB0002172)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:52:04 UTC
Update Date2020-05-11 20:39:53 UTC
BMDB IDBMDB0002172
Secondary Accession Numbers
  • BMDB02172
Metabolite Identification
Common NameN1,N12-Diacetylspermine
DescriptionN1,N12-Diacetylspermine, also known as daspm, belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group). N1,N12-Diacetylspermine exists in all living organisms, ranging from bacteria to humans. Based on a literature review a significant number of articles have been published on N1,N12-Diacetylspermine.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
DASpmChEBI
N',n''-diacetylspermineMeSH, HMDB
DiacetylspermineMeSH, HMDB
N1,N12-DiacetylspermineChEBI
Chemical FormulaC14H30N4O2
Average Molecular Weight286.4136
Monoisotopic Molecular Weight286.236876224
IUPAC NameN-[3-({4-[(3-acetamidopropyl)amino]butyl}amino)propyl]acetamide
Traditional NameN(1),N(12)-diacetylspermine
CAS Registry Number61345-83-3
SMILES
CC(=O)NCCCNCCCCNCCCNC(C)=O
InChI Identifier
InChI=1S/C14H30N4O2/c1-13(19)17-11-5-9-15-7-3-4-8-16-10-6-12-18-14(2)20/h15-16H,3-12H2,1-2H3,(H,17,19)(H,18,20)
InChI KeyNPDTUDWGJMBVEP-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboximidic acids and derivatives
Sub ClassCarboximidic acids
Direct ParentCarboximidic acids
Alternative Parents
Substituents
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Secondary amine
  • Secondary aliphatic amine
  • Carboximidic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.18ALOGPS
logP-1.8ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)15.99ChemAxon
pKa (Strongest Basic)10.78ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area82.26 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity81.45 m³·mol⁻¹ChemAxon
Polarizability35.39 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Placenta
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
PlacentaExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0002172
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022884
KNApSAcK IDNot Available
Chemspider ID117134
KEGG Compound IDC03413
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6525
PubChem Compound132680
PDB IDNot Available
ChEBI ID28101
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available