Hmdb loader
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-05-22 14:17:40 UTC
Update Date2023-02-21 17:16:14 UTC
HMDB IDHMDB0002189
Secondary Accession Numbers
  • HMDB0060288
  • HMDB02189
  • HMDB60288
Metabolite Identification
Common NameN8-Acetylspermidine
DescriptionN8-Acetylspermidine is a polyamine. The polyamines, found in virtually all living organisms, are a ubiquitous group of compounds that appear to play a vital role in many cellular processes involving nucleic acids including cell growth and differentiation. Acetylation on the terminal nitrogen adjacent to the 4-carbon chain produces N8-acetylspermidine. This reaction is catalyzed by spermidine N8-acetyltransferase and does not result in the conversion of spermidine to putrescine. Instead, the product undergoes deacetylation. This acetyltransferase appears to be associated with chromatin in the cell nucleus and has been reported to be the same as (or related to) the enzyme(s) responsible for histone acetylation. N8-Acetylspermidine does not accumulate in tissues but rather appears to be rapidly deacetylated back to spermidine by a relatively specific cytosolic deacetylase, N8-acetylspermidine deacetylase. The function of this N8-acetylation/deacetylation pathway in cellular processes is not understood clearly, but several observations have suggested a role in cell growth and differentiation (PMID: 12093478 ).
Structure
Data?1676999774
Synonyms
ValueSource
N(8)-MonoacetylspermidineChEBI
N-[4-[(3-Aminopropyl)amino]butyl]-acetamideHMDB
N(8)-Acetylspermidine dihydrochlorideMeSH, HMDB
N(8)-AcetylspermidineMeSH, HMDB
N-[4-[(3-Aminopropyl)amino]butyl]acetamideHMDB
N8-AcetylspermidineHMDB
N8-MonoacetylspermidineHMDB
Chemical FormulaC9H21N3O
Average Molecular Weight187.2825
Monoisotopic Molecular Weight187.168462309
IUPAC NameN-{4-[(3-aminopropyl)amino]butyl}acetamide
Traditional NameN8-acetylspermidine
CAS Registry Number13431-24-8
SMILES
CC(=O)NCCCCNCCCN
InChI Identifier
InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)
InChI KeyFONIWJIDLJEJTL-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
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Disposition
Biological locationRoute of exposureSource
Process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point202 - 203 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-MetCCS_train_neg146.33630932474
[M+H]+MetCCS_train_pos142.74130932474
[M-H]-Not Available146.336http://allccs.zhulab.cn/database/detail?ID=AllCCS00000050
[M+H]+Not Available142.856http://allccs.zhulab.cn/database/detail?ID=AllCCS00000050
Predicted Molecular Properties
PropertyValueSource
Water Solubility4.4 g/LALOGPS
logP-0.48ALOGPS
logP-1.3ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)16.53ChemAxon
pKa (Strongest Basic)10.29ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area67.15 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity54.41 m³·mol⁻¹ChemAxon
Polarizability23.1 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
DarkChem[M+H]+143.06631661259
DarkChem[M-H]-140.51731661259
DeepCCS[M+H]+145.11830932474
DeepCCS[M-H]-142.19330932474
DeepCCS[M-2H]-178.6830932474
DeepCCS[M+Na]+154.21730932474
AllCCS[M+H]+143.432859911
AllCCS[M+H-H2O]+139.932859911
AllCCS[M+NH4]+146.732859911
AllCCS[M+Na]+147.732859911
AllCCS[M-H]-147.032859911
AllCCS[M+Na-2H]-148.632859911
AllCCS[M+HCOO]-150.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N8-AcetylspermidineCC(=O)NCCCCNCCCN2600.5Standard polar33892256
N8-AcetylspermidineCC(=O)NCCCCNCCCN1917.5Standard non polar33892256
N8-AcetylspermidineCC(=O)NCCCCNCCCN1800.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N8-Acetylspermidine,1TMS,isomer #1CC(=O)NCCCCNCCCN[Si](C)(C)C2003.4Semi standard non polar33892256
N8-Acetylspermidine,1TMS,isomer #1CC(=O)NCCCCNCCCN[Si](C)(C)C2019.0Standard non polar33892256
N8-Acetylspermidine,1TMS,isomer #1CC(=O)NCCCCNCCCN[Si](C)(C)C2699.9Standard polar33892256
N8-Acetylspermidine,1TMS,isomer #2CC(=O)N(CCCCNCCCN)[Si](C)(C)C1863.8Semi standard non polar33892256
N8-Acetylspermidine,1TMS,isomer #2CC(=O)N(CCCCNCCCN)[Si](C)(C)C1944.7Standard non polar33892256
N8-Acetylspermidine,1TMS,isomer #2CC(=O)N(CCCCNCCCN)[Si](C)(C)C2943.3Standard polar33892256
N8-Acetylspermidine,1TMS,isomer #3CC(=O)NCCCCN(CCCN)[Si](C)(C)C1951.5Semi standard non polar33892256
N8-Acetylspermidine,1TMS,isomer #3CC(=O)NCCCCN(CCCN)[Si](C)(C)C1891.1Standard non polar33892256
N8-Acetylspermidine,1TMS,isomer #3CC(=O)NCCCCN(CCCN)[Si](C)(C)C3001.5Standard polar33892256
N8-Acetylspermidine,2TMS,isomer #1CC(=O)N(CCCCNCCCN[Si](C)(C)C)[Si](C)(C)C1973.6Semi standard non polar33892256
N8-Acetylspermidine,2TMS,isomer #1CC(=O)N(CCCCNCCCN[Si](C)(C)C)[Si](C)(C)C2172.3Standard non polar33892256
N8-Acetylspermidine,2TMS,isomer #1CC(=O)N(CCCCNCCCN[Si](C)(C)C)[Si](C)(C)C2285.5Standard polar33892256
N8-Acetylspermidine,2TMS,isomer #2CC(=O)NCCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C2116.0Semi standard non polar33892256
N8-Acetylspermidine,2TMS,isomer #2CC(=O)NCCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C2109.6Standard non polar33892256
N8-Acetylspermidine,2TMS,isomer #2CC(=O)NCCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C2463.8Standard polar33892256
N8-Acetylspermidine,2TMS,isomer #3CC(=O)NCCCCNCCCN([Si](C)(C)C)[Si](C)(C)C2189.1Semi standard non polar33892256
N8-Acetylspermidine,2TMS,isomer #3CC(=O)NCCCCNCCCN([Si](C)(C)C)[Si](C)(C)C2161.9Standard non polar33892256
N8-Acetylspermidine,2TMS,isomer #3CC(=O)NCCCCNCCCN([Si](C)(C)C)[Si](C)(C)C2503.6Standard polar33892256
N8-Acetylspermidine,2TMS,isomer #4CC(=O)N(CCCCN(CCCN)[Si](C)(C)C)[Si](C)(C)C1904.0Semi standard non polar33892256
N8-Acetylspermidine,2TMS,isomer #4CC(=O)N(CCCCN(CCCN)[Si](C)(C)C)[Si](C)(C)C2078.7Standard non polar33892256
N8-Acetylspermidine,2TMS,isomer #4CC(=O)N(CCCCN(CCCN)[Si](C)(C)C)[Si](C)(C)C2711.0Standard polar33892256
N8-Acetylspermidine,3TMS,isomer #1CC(=O)N(CCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2031.5Semi standard non polar33892256
N8-Acetylspermidine,3TMS,isomer #1CC(=O)N(CCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2265.5Standard non polar33892256
N8-Acetylspermidine,3TMS,isomer #1CC(=O)N(CCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2211.3Standard polar33892256
N8-Acetylspermidine,3TMS,isomer #2CC(=O)N(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2154.3Semi standard non polar33892256
N8-Acetylspermidine,3TMS,isomer #2CC(=O)N(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2277.1Standard non polar33892256
N8-Acetylspermidine,3TMS,isomer #2CC(=O)N(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2191.1Standard polar33892256
N8-Acetylspermidine,3TMS,isomer #3CC(=O)NCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2315.2Semi standard non polar33892256
N8-Acetylspermidine,3TMS,isomer #3CC(=O)NCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2263.6Standard non polar33892256
N8-Acetylspermidine,3TMS,isomer #3CC(=O)NCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2336.8Standard polar33892256
N8-Acetylspermidine,4TMS,isomer #1CC(=O)N(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2285.8Semi standard non polar33892256
N8-Acetylspermidine,4TMS,isomer #1CC(=O)N(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2384.6Standard non polar33892256
N8-Acetylspermidine,4TMS,isomer #1CC(=O)N(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2155.2Standard polar33892256
N8-Acetylspermidine,1TBDMS,isomer #1CC(=O)NCCCCNCCCN[Si](C)(C)C(C)(C)C2257.4Semi standard non polar33892256
N8-Acetylspermidine,1TBDMS,isomer #1CC(=O)NCCCCNCCCN[Si](C)(C)C(C)(C)C2218.6Standard non polar33892256
N8-Acetylspermidine,1TBDMS,isomer #1CC(=O)NCCCCNCCCN[Si](C)(C)C(C)(C)C2676.1Standard polar33892256
N8-Acetylspermidine,1TBDMS,isomer #2CC(=O)N(CCCCNCCCN)[Si](C)(C)C(C)(C)C2077.9Semi standard non polar33892256
N8-Acetylspermidine,1TBDMS,isomer #2CC(=O)N(CCCCNCCCN)[Si](C)(C)C(C)(C)C2148.9Standard non polar33892256
N8-Acetylspermidine,1TBDMS,isomer #2CC(=O)N(CCCCNCCCN)[Si](C)(C)C(C)(C)C2913.3Standard polar33892256
N8-Acetylspermidine,1TBDMS,isomer #3CC(=O)NCCCCN(CCCN)[Si](C)(C)C(C)(C)C2208.7Semi standard non polar33892256
N8-Acetylspermidine,1TBDMS,isomer #3CC(=O)NCCCCN(CCCN)[Si](C)(C)C(C)(C)C2109.0Standard non polar33892256
N8-Acetylspermidine,1TBDMS,isomer #3CC(=O)NCCCCN(CCCN)[Si](C)(C)C(C)(C)C2989.4Standard polar33892256
N8-Acetylspermidine,2TBDMS,isomer #1CC(=O)N(CCCCNCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2452.9Semi standard non polar33892256
N8-Acetylspermidine,2TBDMS,isomer #1CC(=O)N(CCCCNCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2550.1Standard non polar33892256
N8-Acetylspermidine,2TBDMS,isomer #1CC(=O)N(CCCCNCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2417.6Standard polar33892256
N8-Acetylspermidine,2TBDMS,isomer #2CC(=O)NCCCCN(CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2608.8Semi standard non polar33892256
N8-Acetylspermidine,2TBDMS,isomer #2CC(=O)NCCCCN(CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2508.4Standard non polar33892256
N8-Acetylspermidine,2TBDMS,isomer #2CC(=O)NCCCCN(CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2539.0Standard polar33892256
N8-Acetylspermidine,2TBDMS,isomer #3CC(=O)NCCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2632.8Semi standard non polar33892256
N8-Acetylspermidine,2TBDMS,isomer #3CC(=O)NCCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2548.8Standard non polar33892256
N8-Acetylspermidine,2TBDMS,isomer #3CC(=O)NCCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2530.9Standard polar33892256
N8-Acetylspermidine,2TBDMS,isomer #4CC(=O)N(CCCCN(CCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2393.4Semi standard non polar33892256
N8-Acetylspermidine,2TBDMS,isomer #4CC(=O)N(CCCCN(CCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2479.6Standard non polar33892256
N8-Acetylspermidine,2TBDMS,isomer #4CC(=O)N(CCCCN(CCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2695.9Standard polar33892256
N8-Acetylspermidine,3TBDMS,isomer #1CC(=O)N(CCCCN(CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2771.5Semi standard non polar33892256
N8-Acetylspermidine,3TBDMS,isomer #1CC(=O)N(CCCCN(CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2788.7Standard non polar33892256
N8-Acetylspermidine,3TBDMS,isomer #1CC(=O)N(CCCCN(CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2516.9Standard polar33892256
N8-Acetylspermidine,3TBDMS,isomer #2CC(=O)N(CCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2811.6Semi standard non polar33892256
N8-Acetylspermidine,3TBDMS,isomer #2CC(=O)N(CCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2826.7Standard non polar33892256
N8-Acetylspermidine,3TBDMS,isomer #2CC(=O)N(CCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2475.2Standard polar33892256
N8-Acetylspermidine,3TBDMS,isomer #3CC(=O)NCCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2968.3Semi standard non polar33892256
N8-Acetylspermidine,3TBDMS,isomer #3CC(=O)NCCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2809.2Standard non polar33892256
N8-Acetylspermidine,3TBDMS,isomer #3CC(=O)NCCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2562.0Standard polar33892256
N8-Acetylspermidine,4TBDMS,isomer #1CC(=O)N(CCCCN(CCCN([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)C3135.5Semi standard non polar33892256
N8-Acetylspermidine,4TBDMS,isomer #1CC(=O)N(CCCCN(CCCN([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)C3055.2Standard non polar33892256
N8-Acetylspermidine,4TBDMS,isomer #1CC(=O)N(CCCCN(CCCN([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)C2550.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N8-Acetylspermidine GC-MS (Non-derivatized) - 70eV, Positivesplash10-001l-9200000000-7350029bbf7fca5766982016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N8-Acetylspermidine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - N8-Acetylspermidine LC-ESI-QQ , positive-QTOFsplash10-000i-0900000000-d04fb233b228bfc46b792017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N8-Acetylspermidine LC-ESI-QQ , positive-QTOFsplash10-01w0-0900000000-e68fd1aa92642ae4208d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N8-Acetylspermidine LC-ESI-QQ , positive-QTOFsplash10-03k9-7900000000-287b3decd26c7daeb8302017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N8-Acetylspermidine LC-ESI-QQ , positive-QTOFsplash10-0089-9100000000-e42a1f8955afadd5f50d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N8-Acetylspermidine LC-ESI-QQ , positive-QTOFsplash10-0089-9000000000-b18801afe8921946e40f2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N8-Acetylspermidine 35V, Positive-QTOFsplash10-03k9-4900000000-fc04b14a414610552acd2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N8-Acetylspermidine 10V, Negative-QTOFsplash10-000i-1900000000-ed4e22e75d7e4ab076e22015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N8-Acetylspermidine 20V, Negative-QTOFsplash10-052o-5900000000-f486a2117b1dd060f58e2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N8-Acetylspermidine 40V, Negative-QTOFsplash10-052f-9000000000-dd7c2661d7b6091c77662015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N8-Acetylspermidine 10V, Negative-QTOFsplash10-000i-0900000000-b573184691a2508c0c962021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N8-Acetylspermidine 20V, Negative-QTOFsplash10-052r-6900000000-9ecb44c4262e0df34ea42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N8-Acetylspermidine 40V, Negative-QTOFsplash10-0a4l-9000000000-078ef81a1628477a273f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N8-Acetylspermidine 10V, Positive-QTOFsplash10-009j-1900000000-ec737abcda867c6557b22015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N8-Acetylspermidine 20V, Positive-QTOFsplash10-004j-6900000000-c57d66a60207b42d56042015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N8-Acetylspermidine 40V, Positive-QTOFsplash10-0a4l-9100000000-5e4ff8c1235fb203f05f2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N8-Acetylspermidine 10V, Positive-QTOFsplash10-000i-0900000000-3aacf768b87a62171bf02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N8-Acetylspermidine 20V, Positive-QTOFsplash10-0229-9600000000-8855f267bbadb8cff1702021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N8-Acetylspermidine 40V, Positive-QTOFsplash10-0a59-9100000000-286ce82869d4963e80f92021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Saliva
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.05 +/- 0.014 uMAdult (>18 years old)FemaleNormal details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
SalivaDetected and Quantified0.0437 +/- 0.129 uMAdult (>18 years old)Male
Normal
    • Sugimoto et al. (...
details
SalivaDetected and Quantified0.136 +/- 0.190 uMAdult (>18 years old)Female
Normal
    • Sugimoto et al. (...
details
SalivaDetected and Quantified0.150 +/- 0.0787 uMAdult (>18 years old)Female
Normal
    • Sugimoto et al. (...
details
SalivaDetected and Quantified0.178 +/- 0.156 uMAdult (>18 years old)Female
Normal
    • Sugimoto et al. (...
details
UrineDetected and Quantified1.04 +/- 0.3 umol/mmol creatinineAdult (>18 years old)FemaleNormal details
UrineDetected and Quantified0.30 (0.15-0.65) umol/mmol creatinineAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected and Quantified0.271 +/- 0.187 umol/mmol creatinineAdult (>18 years old)BothNot Available details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected and Quantified0.22 +/- 0.02 umol/mmol creatinineAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.063 +/- 0.03 uMAdult (>18 years old)FemaleBreast cancer details
UrineDetected and Quantified0.2 +/- 0.24 umol/mmol creatinineAdult (>18 years old)FemaleBreast cancer details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothLeukemia details
UrineDetected and Quantified0.394 +/- 0.156 umol/mmol creatinineAdult (>18 years old)BothLeukemia details
UrineDetected and Quantified0.88 +/- 0.14 umol/mmol creatinineAdult (>18 years old)BothPancreatic cancer details
Associated Disorders and Diseases
Disease References
Perillyl alcohol administration for cancer treatment
  1. Byun JA, Lee SH, Jung BH, Choi MH, Moon MH, Chung BC: Analysis of polyamines as carbamoyl derivatives in urine and serum by liquid chromatography-tandem mass spectrometry. Biomed Chromatogr. 2008 Jan;22(1):73-80. [PubMed:17668437 ]
Thyroid cancer
  1. Loser C, Folsch UR, Paprotny C, Creutzfeldt W: Polyamine concentrations in pancreatic tissue, serum, and urine of patients with pancreatic cancer. Pancreas. 1990 Mar;5(2):119-27. [PubMed:2315288 ]
Leukemia
  1. Lee SH, Suh JW, Chung BC, Kim SO: Polyamine profiles in the urine of patients with leukemia. Cancer Lett. 1998 Jan 9;122(1-2):1-8. [PubMed:9464484 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022894
KNApSAcK IDNot Available
Chemspider ID110264
KEGG Compound IDC01029
BioCyc IDCPD-3462
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6535
PubChem Compound123689
PDB IDNot Available
ChEBI ID27911
Food Biomarker OntologyNot Available
VMH IDN8ASPMD
MarkerDB IDMDB00030001
Good Scents IDNot Available
References
Synthesis ReferenceTabor, Herbert; Tabor, Celia W.; De Meis, Leopold. Chemical synthesis of N-acetyl-1,4-diaminobutane, N1-acetylspermidine, and N8-acetylspermidine. Methods Enzymol. (1971), 17(Pt. B), 829-33.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Hrushesky WJ, Merdink J, Abdel-Monem MM: Circadian rhythmicity of polyamine urinary excretion. Cancer Res. 1983 Aug;43(8):3944-7. [PubMed:6861156 ]
  2. Seiler N, Graham A, Bartholeyns J: Enhanced urinary excretion of N1-acetylspermidine and the presence of tumors. Cancer Res. 1981 Apr;41(4):1572-3. [PubMed:6897929 ]
  3. Abdel-Monem MM, Merdink JL, Theologides A: Urinary excretion of monoacetyl polyamines in patients with non-Hodgkin's lymphoma. Cancer Res. 1982 May;42(5):2097-8. [PubMed:7066912 ]
  4. Inoue H, Fukunaga K, Munemura S, Tsuruta Y: Simultaneous determination of free and N-acetylated polyamines in urine by semimicro high-performance liquid chromatography using 4-(5,6-dimethoxy-2-phthalimidinyl)-2-methoxyphenylsulfonyl chloride as a fluorescent labeling reagent. Anal Biochem. 2005 Apr 15;339(2):191-7. [PubMed:15797558 ]
  5. Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]
  6. Mudumba S, Menezes A, Fries D, Blankenship J: Differentiation of PC12 cells induced by N8-acetylspermidine and by N8-acetylspermidine deacetylase inhibition. Biochem Pharmacol. 2002 Jun 1;63(11):2011-8. [PubMed:12093478 ]