Record Information
Version1.0
Creation date2011-09-21 00:21:06 UTC
Update date2015-07-21 06:57:24 UTC
Primary IDFDB022884
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameN1,N12-Diacetylspermine
DescriptionN1,N12-Diacetylspermine, also known as n',n''-diacetylspermine or 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 is a very strong basic compound (based on its pKa). N1,N12-Diacetylspermine exists in all living organisms, ranging from bacteria to humans.
CAS Number61345-83-3
Structure
Thumb
Synonyms
SynonymSource
DASpmChEBI
N',n''-diacetylspermineHMDB
DiacetylspermineHMDB
N1,N12-DiacetylspermineChEBI
Predicted Properties
PropertyValueSource
Water Solubility0.11 g/LALOGPS
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC14H30N4O2
IUPAC nameN-[3-({4-[(3-acetamidopropyl)amino]butyl}amino)propyl]acetamide
InChI IdentifierInChI=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
Isomeric SMILESCC(=O)NCCCNCCCCNCCCNC(C)=O
Average Molecular Weight286.4136
Monoisotopic Molecular Weight286.236876224
Classification
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 ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-4920000000-84c179f5f61cc75a6d58View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000j-1290000000-204fd298d8648eb559faView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ufs-5980000000-6a3574952b41f068c5f8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0596-8900000000-64c9b2e7b01bf25fd8beView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-1090000000-59a2a54cb8b30d5401e7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052u-4190000000-a343244608f9fef3983cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-a6138905f79c3078381eView in MoNA
ChemSpider ID117134
ChEMBL IDNot Available
KEGG Compound IDC03413
Pubchem Compound ID132680
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB02172
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference