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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:31:30 UTC
Update Date2022-03-07 02:55:41 UTC
HMDB IDHMDB0038239
Secondary Accession Numbers
  • HMDB38239
Metabolite Identification
Common NameSakacin P
DescriptionSakacin P belongs to the class of organic compounds known as fatty amides. These are carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine. Thus, sakacin p is considered to be a fatty amide. Based on a literature review a significant number of articles have been published on Sakacin P.
Structure
Data?1563863163
Synonyms
ValueSource
Tert-butyl 3-amino-1-methyl-2,3-dioxopropylcarbamateHMDB
Chemical FormulaC9H16N2O4
Average Molecular Weight216.2343
Monoisotopic Molecular Weight216.11100701
IUPAC Nametert-butyl N-(1-carbamoyl-1-oxopropan-2-yl)carbamate
Traditional Nametert-butyl N-(1-carbamoyl-1-oxopropan-2-yl)carbamate
CAS Registry Number146240-19-9
SMILES
CC(NC(=O)OC(C)(C)C)C(=O)C(N)=O
InChI Identifier
InChI=1S/C9H16N2O4/c1-5(6(12)7(10)13)11-8(14)15-9(2,3)4/h5H,1-4H3,(H2,10,13)(H,11,14)
InChI KeyVMETVXNVLXCEFC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty amides. These are carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty amides
Direct ParentFatty amides
Alternative Parents
Substituents
  • Fatty amide
  • Carbamic acid ester
  • Carboxamide group
  • Ketone
  • Carbonic acid derivative
  • Primary carboxylic acid amide
  • Carboxylic acid derivative
  • Carbonyl group
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

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
PropertyValueSource
Water Solubility4.04 g/LALOGPS
logP0.15ALOGPS
logP0.4ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)13.28ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area98.49 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity52.54 m³·mol⁻¹ChemAxon
Polarizability21.48 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+150.60731661259
DarkChem[M-H]-146.89431661259
DeepCCS[M+H]+148.60730932474
DeepCCS[M-H]-146.24930932474
DeepCCS[M-2H]-180.60730932474
DeepCCS[M+Na]+156.09830932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Sakacin PCC(NC(=O)OC(C)(C)C)C(=O)C(N)=O2252.7Standard polar33892256
Sakacin PCC(NC(=O)OC(C)(C)C)C(=O)C(N)=O1411.3Standard non polar33892256
Sakacin PCC(NC(=O)OC(C)(C)C)C(=O)C(N)=O1569.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Sakacin P,1TMS,isomer #1CC(NC(=O)OC(C)(C)C)=C(O[Si](C)(C)C)C(N)=O1732.6Semi standard non polar33892256
Sakacin P,1TMS,isomer #1CC(NC(=O)OC(C)(C)C)=C(O[Si](C)(C)C)C(N)=O1743.8Standard non polar33892256
Sakacin P,1TMS,isomer #2CC(NC(=O)OC(C)(C)C)C(=O)C(=O)N[Si](C)(C)C1704.2Semi standard non polar33892256
Sakacin P,1TMS,isomer #2CC(NC(=O)OC(C)(C)C)C(=O)C(=O)N[Si](C)(C)C1833.1Standard non polar33892256
Sakacin P,1TMS,isomer #3CC(C(=O)C(N)=O)N(C(=O)OC(C)(C)C)[Si](C)(C)C1725.9Semi standard non polar33892256
Sakacin P,1TMS,isomer #3CC(C(=O)C(N)=O)N(C(=O)OC(C)(C)C)[Si](C)(C)C1673.8Standard non polar33892256
Sakacin P,2TMS,isomer #1CC(NC(=O)OC(C)(C)C)=C(O[Si](C)(C)C)C(=O)N[Si](C)(C)C1813.5Semi standard non polar33892256
Sakacin P,2TMS,isomer #1CC(NC(=O)OC(C)(C)C)=C(O[Si](C)(C)C)C(=O)N[Si](C)(C)C1845.8Standard non polar33892256
Sakacin P,2TMS,isomer #2CC(=C(O[Si](C)(C)C)C(N)=O)N(C(=O)OC(C)(C)C)[Si](C)(C)C1816.4Semi standard non polar33892256
Sakacin P,2TMS,isomer #2CC(=C(O[Si](C)(C)C)C(N)=O)N(C(=O)OC(C)(C)C)[Si](C)(C)C1756.5Standard non polar33892256
Sakacin P,2TMS,isomer #3CC(C(=O)C(=O)N[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C1758.6Semi standard non polar33892256
Sakacin P,2TMS,isomer #3CC(C(=O)C(=O)N[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C1793.2Standard non polar33892256
Sakacin P,2TMS,isomer #4CC(NC(=O)OC(C)(C)C)C(=O)C(=O)N([Si](C)(C)C)[Si](C)(C)C1780.2Semi standard non polar33892256
Sakacin P,2TMS,isomer #4CC(NC(=O)OC(C)(C)C)C(=O)C(=O)N([Si](C)(C)C)[Si](C)(C)C1823.3Standard non polar33892256
Sakacin P,3TMS,isomer #1CC(=C(O[Si](C)(C)C)C(=O)N[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C1852.4Semi standard non polar33892256
Sakacin P,3TMS,isomer #1CC(=C(O[Si](C)(C)C)C(=O)N[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C1851.9Standard non polar33892256
Sakacin P,3TMS,isomer #2CC(NC(=O)OC(C)(C)C)=C(O[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C1891.7Semi standard non polar33892256
Sakacin P,3TMS,isomer #2CC(NC(=O)OC(C)(C)C)=C(O[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C1905.3Standard non polar33892256
Sakacin P,3TMS,isomer #3CC(C(=O)C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C1801.8Semi standard non polar33892256
Sakacin P,3TMS,isomer #3CC(C(=O)C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C1865.3Standard non polar33892256
Sakacin P,4TMS,isomer #1CC(=C(O[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C1904.0Semi standard non polar33892256
Sakacin P,4TMS,isomer #1CC(=C(O[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C1962.8Standard non polar33892256
Sakacin P,1TBDMS,isomer #1CC(NC(=O)OC(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(N)=O1969.3Semi standard non polar33892256
Sakacin P,1TBDMS,isomer #1CC(NC(=O)OC(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(N)=O1890.3Standard non polar33892256
Sakacin P,1TBDMS,isomer #2CC(NC(=O)OC(C)(C)C)C(=O)C(=O)N[Si](C)(C)C(C)(C)C1945.6Semi standard non polar33892256
Sakacin P,1TBDMS,isomer #2CC(NC(=O)OC(C)(C)C)C(=O)C(=O)N[Si](C)(C)C(C)(C)C1992.2Standard non polar33892256
Sakacin P,1TBDMS,isomer #3CC(C(=O)C(N)=O)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C1965.3Semi standard non polar33892256
Sakacin P,1TBDMS,isomer #3CC(C(=O)C(N)=O)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C1846.9Standard non polar33892256
Sakacin P,2TBDMS,isomer #1CC(NC(=O)OC(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(=O)N[Si](C)(C)C(C)(C)C2246.5Semi standard non polar33892256
Sakacin P,2TBDMS,isomer #1CC(NC(=O)OC(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(=O)N[Si](C)(C)C(C)(C)C2177.7Standard non polar33892256
Sakacin P,2TBDMS,isomer #2CC(=C(O[Si](C)(C)C(C)(C)C)C(N)=O)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C2240.4Semi standard non polar33892256
Sakacin P,2TBDMS,isomer #2CC(=C(O[Si](C)(C)C(C)(C)C)C(N)=O)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C2107.9Standard non polar33892256
Sakacin P,2TBDMS,isomer #3CC(C(=O)C(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C2205.0Semi standard non polar33892256
Sakacin P,2TBDMS,isomer #3CC(C(=O)C(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C2131.4Standard non polar33892256
Sakacin P,2TBDMS,isomer #4CC(NC(=O)OC(C)(C)C)C(=O)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2227.1Semi standard non polar33892256
Sakacin P,2TBDMS,isomer #4CC(NC(=O)OC(C)(C)C)C(=O)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2162.1Standard non polar33892256
Sakacin P,3TBDMS,isomer #1CC(=C(O[Si](C)(C)C(C)(C)C)C(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C2470.9Semi standard non polar33892256
Sakacin P,3TBDMS,isomer #1CC(=C(O[Si](C)(C)C(C)(C)C)C(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C2339.5Standard non polar33892256
Sakacin P,3TBDMS,isomer #2CC(NC(=O)OC(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2526.7Semi standard non polar33892256
Sakacin P,3TBDMS,isomer #2CC(NC(=O)OC(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2417.2Standard non polar33892256
Sakacin P,3TBDMS,isomer #3CC(C(=O)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C2474.6Semi standard non polar33892256
Sakacin P,3TBDMS,isomer #3CC(C(=O)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C2397.8Standard non polar33892256
Sakacin P,4TBDMS,isomer #1CC(=C(O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C2736.6Semi standard non polar33892256
Sakacin P,4TBDMS,isomer #1CC(=C(O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C2649.5Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Sakacin P GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4l-9100000000-e060b33cd886eeae6fe72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sakacin P GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sakacin P GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sakacin P 10V, Positive-QTOFsplash10-0403-2920000000-6238f2ef1808f8c80b5e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sakacin P 20V, Positive-QTOFsplash10-00mx-9700000000-17297d02f401122586032016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sakacin P 40V, Positive-QTOFsplash10-0ar1-9400000000-75f7d1977cd16978ef7f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sakacin P 10V, Negative-QTOFsplash10-00r6-3920000000-6f3a00c41aa9843b39c82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sakacin P 20V, Negative-QTOFsplash10-00dl-9500000000-8a6724efba3f96a2e4c42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sakacin P 40V, Negative-QTOFsplash10-00dl-9100000000-3fb6dea8729aa8957ba52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sakacin P 10V, Negative-QTOFsplash10-01b9-8910000000-b61078e44558429a68a92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sakacin P 20V, Negative-QTOFsplash10-0006-9000000000-3dd633d2340d0f29d3392021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sakacin P 40V, Negative-QTOFsplash10-0006-9000000000-ac9f159b676c68bb9a702021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sakacin P 10V, Positive-QTOFsplash10-02tc-0910000000-8707aab7ba7f56d50c402021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sakacin P 20V, Positive-QTOFsplash10-0fr6-1900000000-a3e313aa6e03a96700642021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sakacin P 40V, Positive-QTOFsplash10-053v-9000000000-964f48ee7f98cb8a56e32021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB017527
KNApSAcK IDNot Available
Chemspider ID340095
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSakacin
METLIN IDNot Available
PubChem Compound383827
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. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.