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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 05:15:48 UTC
Update Date2022-03-07 03:17:57 UTC
HMDB IDHMDB0062644
Secondary Accession Numbers
  • HMDB62644
Metabolite Identification
Common NameN(1)-acetylsperminium(3+)
DescriptionN(1)-acetylsperminium(3+) belongs to the class of organic compounds known as acetamides. These are organic compounds with the general formula RNHC(=O)CH3, where R= organyl group. N(1)-acetylsperminium(3+) is a very strong basic compound (based on its pKa). Trication of N(1)-acetylsperminium(3+) arising from protonation of the one primary and two secondary amino groups; major species at pH 7.3.
Structure
Data?1563866341
Synonyms
ValueSource
N(1)-AcetylspermineChEBI
N(1)-Acetylsperminium tricationChEBI
Chemical FormulaC12H31N4O
Average Molecular Weight247.405
Monoisotopic Molecular Weight247.248140895
IUPAC Name{4-[(3-azaniumylpropyl)azaniumyl]butyl}({3-[(1-hydroxyethylidene)amino]propyl})azanium
Traditional Name{4-[(3-ammoniopropyl)ammonio]butyl}({3-[(1-hydroxyethylidene)amino]propyl})azanium
CAS Registry NumberNot Available
SMILES
CC(O)=NCCC[NH2+]CCCC[NH2+]CCC[NH3+]
InChI Identifier
InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)/p+3
InChI KeyGUNURVWAJRRUAV-UHFFFAOYSA-Q
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acetamides. These are organic compounds with the general formula RNHC(=O)CH3, where R= organyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentAcetamides
Alternative Parents
Substituents
  • Acetamide
  • Amino acid or derivatives
  • Secondary carboxylic acid amide
  • Secondary aliphatic amine
  • Secondary amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic cation
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility4.9e-05 g/lALOGPS
LogP-2.04ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.9ALOGPS
logP-3.6ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)4.97ChemAxon
pKa (Strongest Basic)10.88ChemAxon
Physiological Charge3ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area93.45 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity106.65 m³·mol⁻¹ChemAxon
Polarizability32.03 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+147.83130932474
DeepCCS[M-H]-145.47330932474
DeepCCS[M-2H]-179.49430932474
DeepCCS[M+Na]+155.24230932474
AllCCS[M+H]+156.232859911
AllCCS[M+H-H2O]+153.432859911
AllCCS[M+NH4]+158.932859911
AllCCS[M+Na]+159.632859911
AllCCS[M-H]-165.032859911
AllCCS[M+Na-2H]-165.532859911
AllCCS[M+HCOO]-166.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N(1)-acetylsperminium(3+)CC(O)=NCCC[NH2+]CCCC[NH2+]CCC[NH3+]3596.6Standard polar33892256
N(1)-acetylsperminium(3+)CC(O)=NCCC[NH2+]CCCC[NH2+]CCC[NH3+]2063.5Standard non polar33892256
N(1)-acetylsperminium(3+)CC(O)=NCCC[NH2+]CCCC[NH2+]CCC[NH3+]2115.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N(1)-acetylsperminium(3+),1TMS,isomer #1CC(=NCCC[NH2+]CCCC[NH2+]CCC[NH3+])O[Si](C)(C)C2278.6Semi standard non polar33892256
N(1)-acetylsperminium(3+),1TMS,isomer #2CC(O)=NCCC[NH+](CCCC[NH2+]CCC[NH3+])[Si](C)(C)C2359.0Semi standard non polar33892256
N(1)-acetylsperminium(3+),1TMS,isomer #3CC(O)=NCCC[NH2+]CCCC[NH+](CCC[NH3+])[Si](C)(C)C2343.9Semi standard non polar33892256
N(1)-acetylsperminium(3+),2TMS,isomer #1CC(=NCCC[NH+](CCCC[NH2+]CCC[NH3+])[Si](C)(C)C)O[Si](C)(C)C2451.4Semi standard non polar33892256
N(1)-acetylsperminium(3+),2TMS,isomer #1CC(=NCCC[NH+](CCCC[NH2+]CCC[NH3+])[Si](C)(C)C)O[Si](C)(C)C2272.9Standard non polar33892256
N(1)-acetylsperminium(3+),2TMS,isomer #1CC(=NCCC[NH+](CCCC[NH2+]CCC[NH3+])[Si](C)(C)C)O[Si](C)(C)C2640.6Standard polar33892256
N(1)-acetylsperminium(3+),2TMS,isomer #2CC(=NCCC[NH2+]CCCC[NH+](CCC[NH3+])[Si](C)(C)C)O[Si](C)(C)C2423.6Semi standard non polar33892256
N(1)-acetylsperminium(3+),2TMS,isomer #2CC(=NCCC[NH2+]CCCC[NH+](CCC[NH3+])[Si](C)(C)C)O[Si](C)(C)C2270.3Standard non polar33892256
N(1)-acetylsperminium(3+),2TMS,isomer #2CC(=NCCC[NH2+]CCCC[NH+](CCC[NH3+])[Si](C)(C)C)O[Si](C)(C)C2641.0Standard polar33892256
N(1)-acetylsperminium(3+),2TMS,isomer #3CC(O)=NCCC[NH+](CCCC[NH+](CCC[NH3+])[Si](C)(C)C)[Si](C)(C)C2483.3Semi standard non polar33892256
N(1)-acetylsperminium(3+),2TMS,isomer #3CC(O)=NCCC[NH+](CCCC[NH+](CCC[NH3+])[Si](C)(C)C)[Si](C)(C)C2382.9Standard non polar33892256
N(1)-acetylsperminium(3+),2TMS,isomer #3CC(O)=NCCC[NH+](CCCC[NH+](CCC[NH3+])[Si](C)(C)C)[Si](C)(C)C3030.8Standard polar33892256
N(1)-acetylsperminium(3+),2TMS,isomer #4CC(O)=NCCC[N+](CCCC[NH2+]CCC[NH3+])([Si](C)(C)C)[Si](C)(C)C2578.7Semi standard non polar33892256
N(1)-acetylsperminium(3+),2TMS,isomer #4CC(O)=NCCC[N+](CCCC[NH2+]CCC[NH3+])([Si](C)(C)C)[Si](C)(C)C2387.9Standard non polar33892256
N(1)-acetylsperminium(3+),2TMS,isomer #4CC(O)=NCCC[N+](CCCC[NH2+]CCC[NH3+])([Si](C)(C)C)[Si](C)(C)C3195.9Standard polar33892256
N(1)-acetylsperminium(3+),2TMS,isomer #5CC(O)=NCCC[NH2+]CCCC[N+](CCC[NH3+])([Si](C)(C)C)[Si](C)(C)C2578.8Semi standard non polar33892256
N(1)-acetylsperminium(3+),2TMS,isomer #5CC(O)=NCCC[NH2+]CCCC[N+](CCC[NH3+])([Si](C)(C)C)[Si](C)(C)C2383.1Standard non polar33892256
N(1)-acetylsperminium(3+),2TMS,isomer #5CC(O)=NCCC[NH2+]CCCC[N+](CCC[NH3+])([Si](C)(C)C)[Si](C)(C)C3174.2Standard polar33892256
N(1)-acetylsperminium(3+),3TMS,isomer #1CC(=NCCC[NH+](CCCC[NH+](CCC[NH3+])[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2526.8Semi standard non polar33892256
N(1)-acetylsperminium(3+),3TMS,isomer #1CC(=NCCC[NH+](CCCC[NH+](CCC[NH3+])[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2429.1Standard non polar33892256
N(1)-acetylsperminium(3+),3TMS,isomer #1CC(=NCCC[NH+](CCCC[NH+](CCC[NH3+])[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2625.4Standard polar33892256
N(1)-acetylsperminium(3+),3TMS,isomer #2CC(=NCCC[N+](CCCC[NH2+]CCC[NH3+])([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2639.1Semi standard non polar33892256
N(1)-acetylsperminium(3+),3TMS,isomer #2CC(=NCCC[N+](CCCC[NH2+]CCC[NH3+])([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2477.0Standard non polar33892256
N(1)-acetylsperminium(3+),3TMS,isomer #2CC(=NCCC[N+](CCCC[NH2+]CCC[NH3+])([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2812.7Standard polar33892256
N(1)-acetylsperminium(3+),3TMS,isomer #3CC(=NCCC[NH2+]CCCC[N+](CCC[NH3+])([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2603.5Semi standard non polar33892256
N(1)-acetylsperminium(3+),3TMS,isomer #3CC(=NCCC[NH2+]CCCC[N+](CCC[NH3+])([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2470.4Standard non polar33892256
N(1)-acetylsperminium(3+),3TMS,isomer #3CC(=NCCC[NH2+]CCCC[N+](CCC[NH3+])([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2784.5Standard polar33892256
N(1)-acetylsperminium(3+),3TMS,isomer #4CC(O)=NCCC[N+](CCCC[NH+](CCC[NH3+])[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C2719.6Semi standard non polar33892256
N(1)-acetylsperminium(3+),3TMS,isomer #4CC(O)=NCCC[N+](CCCC[NH+](CCC[NH3+])[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C2578.7Standard non polar33892256
N(1)-acetylsperminium(3+),3TMS,isomer #4CC(O)=NCCC[N+](CCCC[NH+](CCC[NH3+])[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C3141.2Standard polar33892256
N(1)-acetylsperminium(3+),3TMS,isomer #5CC(O)=NCCC[NH+](CCCC[N+](CCC[NH3+])([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2719.0Semi standard non polar33892256
N(1)-acetylsperminium(3+),3TMS,isomer #5CC(O)=NCCC[NH+](CCCC[N+](CCC[NH3+])([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2575.2Standard non polar33892256
N(1)-acetylsperminium(3+),3TMS,isomer #5CC(O)=NCCC[NH+](CCCC[N+](CCC[NH3+])([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3127.6Standard polar33892256
N(1)-acetylsperminium(3+),4TMS,isomer #1CC(=NCCC[N+](CCCC[NH+](CCC[NH3+])[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2733.7Semi standard non polar33892256
N(1)-acetylsperminium(3+),4TMS,isomer #1CC(=NCCC[N+](CCCC[NH+](CCC[NH3+])[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2621.9Standard non polar33892256
N(1)-acetylsperminium(3+),4TMS,isomer #1CC(=NCCC[N+](CCCC[NH+](CCC[NH3+])[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2809.7Standard polar33892256
N(1)-acetylsperminium(3+),4TMS,isomer #2CC(=NCCC[NH+](CCCC[N+](CCC[NH3+])([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2707.1Semi standard non polar33892256
N(1)-acetylsperminium(3+),4TMS,isomer #2CC(=NCCC[NH+](CCCC[N+](CCC[NH3+])([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2616.0Standard non polar33892256
N(1)-acetylsperminium(3+),4TMS,isomer #2CC(=NCCC[NH+](CCCC[N+](CCC[NH3+])([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2783.3Standard polar33892256
N(1)-acetylsperminium(3+),4TMS,isomer #3CC(O)=NCCC[N+](CCCC[N+](CCC[NH3+])([Si](C)(C)C)[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C2952.0Semi standard non polar33892256
N(1)-acetylsperminium(3+),4TMS,isomer #3CC(O)=NCCC[N+](CCCC[N+](CCC[NH3+])([Si](C)(C)C)[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C2790.0Standard non polar33892256
N(1)-acetylsperminium(3+),4TMS,isomer #3CC(O)=NCCC[N+](CCCC[N+](CCC[NH3+])([Si](C)(C)C)[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C3251.7Standard polar33892256
N(1)-acetylsperminium(3+),5TMS,isomer #1CC(=NCCC[N+](CCCC[N+](CCC[NH3+])([Si](C)(C)C)[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2901.9Semi standard non polar33892256
N(1)-acetylsperminium(3+),5TMS,isomer #1CC(=NCCC[N+](CCCC[N+](CCC[NH3+])([Si](C)(C)C)[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2816.6Standard non polar33892256
N(1)-acetylsperminium(3+),5TMS,isomer #1CC(=NCCC[N+](CCCC[N+](CCC[NH3+])([Si](C)(C)C)[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2977.2Standard polar33892256
N(1)-acetylsperminium(3+),1TBDMS,isomer #1CC(=NCCC[NH2+]CCCC[NH2+]CCC[NH3+])O[Si](C)(C)C(C)(C)C2471.0Semi standard non polar33892256
N(1)-acetylsperminium(3+),1TBDMS,isomer #2CC(O)=NCCC[NH+](CCCC[NH2+]CCC[NH3+])[Si](C)(C)C(C)(C)C2554.7Semi standard non polar33892256
N(1)-acetylsperminium(3+),1TBDMS,isomer #3CC(O)=NCCC[NH2+]CCCC[NH+](CCC[NH3+])[Si](C)(C)C(C)(C)C2548.7Semi standard non polar33892256
N(1)-acetylsperminium(3+),2TBDMS,isomer #1CC(=NCCC[NH+](CCCC[NH2+]CCC[NH3+])[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2858.8Semi standard non polar33892256
N(1)-acetylsperminium(3+),2TBDMS,isomer #1CC(=NCCC[NH+](CCCC[NH2+]CCC[NH3+])[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2645.3Standard non polar33892256
N(1)-acetylsperminium(3+),2TBDMS,isomer #1CC(=NCCC[NH+](CCCC[NH2+]CCC[NH3+])[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2744.6Standard polar33892256
N(1)-acetylsperminium(3+),2TBDMS,isomer #2CC(=NCCC[NH2+]CCCC[NH+](CCC[NH3+])[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2852.6Semi standard non polar33892256
N(1)-acetylsperminium(3+),2TBDMS,isomer #2CC(=NCCC[NH2+]CCCC[NH+](CCC[NH3+])[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2645.7Standard non polar33892256
N(1)-acetylsperminium(3+),2TBDMS,isomer #2CC(=NCCC[NH2+]CCCC[NH+](CCC[NH3+])[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2748.5Standard polar33892256
N(1)-acetylsperminium(3+),2TBDMS,isomer #3CC(O)=NCCC[NH+](CCCC[NH+](CCC[NH3+])[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2941.4Semi standard non polar33892256
N(1)-acetylsperminium(3+),2TBDMS,isomer #3CC(O)=NCCC[NH+](CCCC[NH+](CCC[NH3+])[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2813.8Standard non polar33892256
N(1)-acetylsperminium(3+),2TBDMS,isomer #3CC(O)=NCCC[NH+](CCCC[NH+](CCC[NH3+])[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3115.9Standard polar33892256
N(1)-acetylsperminium(3+),2TBDMS,isomer #4CC(O)=NCCC[N+](CCCC[NH2+]CCC[NH3+])([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2972.9Semi standard non polar33892256
N(1)-acetylsperminium(3+),2TBDMS,isomer #4CC(O)=NCCC[N+](CCCC[NH2+]CCC[NH3+])([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2849.0Standard non polar33892256
N(1)-acetylsperminium(3+),2TBDMS,isomer #4CC(O)=NCCC[N+](CCCC[NH2+]CCC[NH3+])([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3376.6Standard polar33892256
N(1)-acetylsperminium(3+),2TBDMS,isomer #5CC(O)=NCCC[NH2+]CCCC[N+](CCC[NH3+])([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2968.3Semi standard non polar33892256
N(1)-acetylsperminium(3+),2TBDMS,isomer #5CC(O)=NCCC[NH2+]CCCC[N+](CCC[NH3+])([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2843.3Standard non polar33892256
N(1)-acetylsperminium(3+),2TBDMS,isomer #5CC(O)=NCCC[NH2+]CCCC[N+](CCC[NH3+])([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3353.4Standard polar33892256
N(1)-acetylsperminium(3+),3TBDMS,isomer #1CC(=NCCC[NH+](CCCC[NH+](CCC[NH3+])[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3164.2Semi standard non polar33892256
N(1)-acetylsperminium(3+),3TBDMS,isomer #1CC(=NCCC[NH+](CCCC[NH+](CCC[NH3+])[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2924.8Standard non polar33892256
N(1)-acetylsperminium(3+),3TBDMS,isomer #1CC(=NCCC[NH+](CCCC[NH+](CCC[NH3+])[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2847.5Standard polar33892256
N(1)-acetylsperminium(3+),3TBDMS,isomer #2CC(=NCCC[N+](CCCC[NH2+]CCC[NH3+])([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3228.8Semi standard non polar33892256
N(1)-acetylsperminium(3+),3TBDMS,isomer #2CC(=NCCC[N+](CCCC[NH2+]CCC[NH3+])([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3058.0Standard non polar33892256
N(1)-acetylsperminium(3+),3TBDMS,isomer #2CC(=NCCC[N+](CCCC[NH2+]CCC[NH3+])([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3122.1Standard polar33892256
N(1)-acetylsperminium(3+),3TBDMS,isomer #3CC(=NCCC[NH2+]CCCC[N+](CCC[NH3+])([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3206.3Semi standard non polar33892256
N(1)-acetylsperminium(3+),3TBDMS,isomer #3CC(=NCCC[NH2+]CCCC[N+](CCC[NH3+])([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3052.6Standard non polar33892256
N(1)-acetylsperminium(3+),3TBDMS,isomer #3CC(=NCCC[NH2+]CCCC[N+](CCC[NH3+])([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3104.1Standard polar33892256
N(1)-acetylsperminium(3+),3TBDMS,isomer #4CC(O)=NCCC[N+](CCCC[NH+](CCC[NH3+])[Si](C)(C)C(C)(C)C)([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3323.2Semi standard non polar33892256
N(1)-acetylsperminium(3+),3TBDMS,isomer #4CC(O)=NCCC[N+](CCCC[NH+](CCC[NH3+])[Si](C)(C)C(C)(C)C)([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3255.7Standard non polar33892256
N(1)-acetylsperminium(3+),3TBDMS,isomer #4CC(O)=NCCC[N+](CCCC[NH+](CCC[NH3+])[Si](C)(C)C(C)(C)C)([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3419.8Standard polar33892256
N(1)-acetylsperminium(3+),3TBDMS,isomer #5CC(O)=NCCC[NH+](CCCC[N+](CCC[NH3+])([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3310.0Semi standard non polar33892256
N(1)-acetylsperminium(3+),3TBDMS,isomer #5CC(O)=NCCC[NH+](CCCC[N+](CCC[NH3+])([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3250.2Standard non polar33892256
N(1)-acetylsperminium(3+),3TBDMS,isomer #5CC(O)=NCCC[NH+](CCCC[N+](CCC[NH3+])([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3407.9Standard polar33892256
N(1)-acetylsperminium(3+),4TBDMS,isomer #1CC(=NCCC[N+](CCCC[NH+](CCC[NH3+])[Si](C)(C)C(C)(C)C)([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3535.0Semi standard non polar33892256
N(1)-acetylsperminium(3+),4TBDMS,isomer #1CC(=NCCC[N+](CCCC[NH+](CCC[NH3+])[Si](C)(C)C(C)(C)C)([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3339.8Standard non polar33892256
N(1)-acetylsperminium(3+),4TBDMS,isomer #1CC(=NCCC[N+](CCCC[NH+](CCC[NH3+])[Si](C)(C)C(C)(C)C)([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3245.1Standard polar33892256
N(1)-acetylsperminium(3+),4TBDMS,isomer #2CC(=NCCC[NH+](CCCC[N+](CCC[NH3+])([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3509.1Semi standard non polar33892256
N(1)-acetylsperminium(3+),4TBDMS,isomer #2CC(=NCCC[NH+](CCCC[N+](CCC[NH3+])([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3335.8Standard non polar33892256
N(1)-acetylsperminium(3+),4TBDMS,isomer #2CC(=NCCC[NH+](CCCC[N+](CCC[NH3+])([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3224.9Standard polar33892256
N(1)-acetylsperminium(3+),4TBDMS,isomer #3CC(O)=NCCC[N+](CCCC[N+](CCC[NH3+])([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3669.3Semi standard non polar33892256
N(1)-acetylsperminium(3+),4TBDMS,isomer #3CC(O)=NCCC[N+](CCCC[N+](CCC[NH3+])([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3736.2Standard non polar33892256
N(1)-acetylsperminium(3+),4TBDMS,isomer #3CC(O)=NCCC[N+](CCCC[N+](CCC[NH3+])([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3701.9Standard polar33892256
N(1)-acetylsperminium(3+),5TBDMS,isomer #1CC(=NCCC[N+](CCCC[N+](CCC[NH3+])([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3845.0Semi standard non polar33892256
N(1)-acetylsperminium(3+),5TBDMS,isomer #1CC(=NCCC[N+](CCCC[N+](CCC[NH3+])([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3755.3Standard non polar33892256
N(1)-acetylsperminium(3+),5TBDMS,isomer #1CC(=NCCC[N+](CCCC[N+](CCC[NH3+])([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3606.9Standard polar33892256
Spectra

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDN1-ACETYLSPERMINE
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25201943
PDB IDNot Available
ChEBI ID58101
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 ReferencesNot Available